HDHODH-IN-3

CAT: 0127-BUP12044-01Size: 2 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP12044-01Size:2 mg

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CAS Number

1644156-80-8

Synonyms

DHODH-IN-2

Purity

=98%

Smiles

CCOc1nn(c(C)c1Oc1ccccc1Br)-c1ncc(CC)cn1

Chemical Information

hDHODH-IN-3

CAS Number	1644156-80-8
PubChem CID	118430627
IUPAC Name	2-[4-(2-bromophenoxy)-3-ethoxy-5-methylpyrazol-1-yl]-5-ethylpyrimidine
Molecular Formula	C18H19BrN4O2
Molecular Weight	403.3
XLogP	4.6
Topological Polar Surface Area	62.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Heavy Atom Count	25
Formal Charge	0
Complexity	409

SMILES

CCC1=CN=C(N=C1)N2C(=C(C(=N2)OCC)OC3=CC=CC=C3Br)C

InChI

InChI=1S/C18H19BrN4O2/c1-4-13-10-20-18(21-11-13)23-12(3)16(17(22-23)24-5-2)25-15-9-7-6-8-14(15)19/h6-11H,4-5H2,1-3H3

InChIKey

SNDPFEDGFPXNIX-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1644156-80-8

CID: 118430627

Formula: C18H19BrN4O2

MW: 403.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	403.3
XLogP3	4.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	402.06914
Monoisotopic Mass	402.06914
Topological Polar Surface Area	62.1 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	409
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
BUP16207-01	HDHODH-IN-4
BUP12046-01	HDHODH-IN-7
BUP07076-01	HDHODH-IN-5
BUP12759-01	HDHODH-IN-1
PC6825	3,3,3-Trifluoropropyl 3,3,3-trifluoropropanoate
PC7820FJ-01	3- (3,3,3-Trifluoropropyl) heptamethyltrisiloxane
PC1007482-01	3,3,3-Trifluoropropanehydrazide
OR1043029-01	3,3',3''-Nitrilotripropanamide
PC901625	3,3,3-Trifluoropropanamide
OR89892-01	3,3',3''-Nitrilotripropanenitrile