N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide

C32H36BrN3O6 — CID 4037310

IUPACN-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide
SMILESCOc1cc(OC)cc(C(=O)N(CCC(C)C)C(C)c2nc3ccccc3c(=O)n2-c2cc(OC)cc(OC)c2Br)c1
InChIInChI=1S/C32H36BrN3O6/c1-19(2)12-13-35(31(37)21-14-22(39-4)16-23(15-21)40-5)20(3)30-34-26-11-9-8-10-25(26)32(38)36(30)27-17-24(41-6)18-28(42-7)29(27)33/h8-11,14-20H,12-13H2,1-7H3
InChIKeyJNOCNQURJLERNT-UHFFFAOYSA-N
MW638.56 g/mol
LogP6.43
Rot. Bonds11

About N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide

N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide (PubChem CID 4037310) has the molecular formula C32H36BrN3O6 and a molecular weight of 638.56 g/mol. Its IUPAC name is N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide.

Molecular Properties

Compound NameN-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide
PubChem CID4037310
Molecular FormulaC32H36BrN3O6
Molecular Weight638.56 g/mol
Exact Mass637.18
IUPAC NameN-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide
SMILESCOc1cc(OC)cc(C(=O)N(CCC(C)C)C(C)c2nc3ccccc3c(=O)n2-c2cc(OC)cc(OC)c2Br)c1
InChIInChI=1S/C32H36BrN3O6/c1-19(2)12-13-35(31(37)21-14-22(39-4)16-23(15-21)40-5)20(3)30-34-26-11-9-8-10-25(26)32(38)36(30)27-17-24(41-6)18-28(42-7)29(27)33/h8-11,14-20H,12-13H2,1-7H3
InChIKeyJNOCNQURJLERNT-UHFFFAOYSA-N
XLogP6.43
TPSA92.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.56
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-(3-methylbutyl)benzamide
CID 46116448
N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-dimethoxy-N-methylbenzamide
CID 42722390
4-bromo-N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylbenzamide
CID 42722144
3-bromo-N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethylbenzamide
CID 3618263
N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methoxy-N-methylbenzamide
CID 42722379
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide
CID 42718523
1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 42722198
N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethylbutanamide
CID 42722089
N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butyl-4-nitrobenzamide
CID 42657685
N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-methyl-N-(2-phenylethyl)propanamide
CID 42723545
N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butyl-2-methylpropanamide
CID 42722159
N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)furan-2-carboxamide
CID 42723548

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide?
The IUPAC name of N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide (CID 4037310) is N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide.
What is the SMILES notation for N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide?
The canonical SMILES for N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide is COc1cc(OC)cc(C(=O)N(CCC(C)C)C(C)c2nc3ccccc3c(=O)n2-c2cc(OC)cc(OC)c2Br)c1.
What is the InChIKey of N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide?
The InChIKey is JNOCNQURJLERNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36BrN3O6/c1-19(2)12-13-35(31(37)21-14-22(39-4)16-23(15-21)40-5)20(3)30-34-26-11-9-8-10-25(26)32(38)36(30)27-17-24(41-6)18-28(42-7)29(27)33/h8-11,14-20H,12-13H2,1-7H3.
What are the key properties of N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide?
N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide has a molecular weight of 638.56 g/mol, XLogP of 6.43, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide is sourced from PubChem (CID 4037310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).