BBC0403

CAT: 0127-BUP20075-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP20075-01Size:5 mg

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CAS Number

2644662-83-7

Synonyms

BBC 0403

Purity

=98%

Smiles

C(C(O)=O)(O)=O.C[C@@]1([C@@]2([C@@]3(CO3)CC[C@@H](OC(/C=C/C4=CC=C(OCCN(C)C)C=C4)=O)[C@H]2OC)[H])[C@@H](CC=C(C)C)O1

Chemical Information

2-(3,5-dimethyl-4-(oxetan-3-yloxy)phenyl)-5,7-dimethoxyquinazolin-4(3H)-one

CAS Number	2644662-83-7
PubChem CID	171037449
IUPAC Name	2-[3,5-dimethyl-4-(oxetan-3-yloxy)phenyl]-5,7-dimethoxy-3H-quinazolin-4-one
Molecular Formula	C21H22N2O5
Molecular Weight	382.4
XLogP	2.7
Topological Polar Surface Area	78.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Heavy Atom Count	28
Formal Charge	0
Complexity	596

SMILES

CC1=CC(=CC(=C1OC2COC2)C)C3=NC4=C(C(=CC(=C4)OC)OC)C(=O)N3

InChI

InChI=1S/C21H22N2O5/c1-11-5-13(6-12(2)19(11)28-15-9-27-10-15)20-22-16-7-14(25-3)8-17(26-4)18(16)21(24)23-20/h5-8,15H,9-10H2,1-4H3,(H,22,23,24)

InChIKey

AGBJJHZARZYKNH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2644662-83-7

CID: 171037449

Formula: C21H22N2O5

MW: 382.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	382.4
XLogP3	2.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	382.15287181
Monoisotopic Mass	382.15287181
Topological Polar Surface Area	78.4 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	596
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