LDC000067

CAT: 0127-BUP09938-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP09938-02Size:10 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

1073485-20-7

Synonyms

LDC067

Purity

=98%

Smiles

COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1

Chemical Information

(3-{[6-(2-Methoxyphenyl)pyrimidin-4-yl]amino}phenyl)methanesulfonamide

CAS Number	1073485-20-7
PubChem CID	25104564
IUPAC Name	[3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
Molecular Formula	C18H18N4O3S
Molecular Weight	370.4
XLogP	2.2
Topological Polar Surface Area	116
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Heavy Atom Count	26
Formal Charge	0
Complexity	539

SMILES

COC1=CC=CC=C1C2=CC(=NC=N2)NC3=CC=CC(=C3)CS(=O)(=O)N

InChI

InChI=1S/C18H18N4O3S/c1-25-17-8-3-2-7-15(17)16-10-18(21-12-20-16)22-14-6-4-5-13(9-14)11-26(19,23)24/h2-10,12H,11H2,1H3,(H2,19,23,24)(H,20,21,22)

InChIKey

GGQCIOOSELPMBB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1073485-20-7

CID: 25104564

Formula: C18H18N4O3S

MW: 370.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	370.4
XLogP3	2.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Exact Mass	370.10996162
Monoisotopic Mass	370.10996162
Topological Polar Surface Area	116 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	539
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