N-[1-[6-bromo-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-(2,2-dimethylpropyl)benzamide

C29H30BrN3O2 — CID 91548115

IUPACN-[1-[6-bromo-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-(2,2-dimethylpropyl)benzamide
SMILESCc1ccc(-n2c(C(C)NC(=O)c3ccc(CC(C)(C)C)cc3)nc3ccc(Br)cc3c2=O)cc1
InChIInChI=1S/C29H30BrN3O2/c1-18-6-13-23(14-7-18)33-26(32-25-15-12-22(30)16-24(25)28(33)35)19(2)31-27(34)21-10-8-20(9-11-21)17-29(3,4)5/h6-16,19H,17H2,1-5H3,(H,31,34)
InChIKeyKQUNWHSNEDMWOR-UHFFFAOYSA-N
MW532.48 g/mol
LogP6.54
Rot. Bonds5

About N-[1-[6-bromo-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-(2,2-dimethylpropyl)benzamide

N-[1-[6-bromo-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-(2,2-dimethylpropyl)benzamide (PubChem CID 91548115) has the molecular formula C29H30BrN3O2 and a molecular weight of 532.48 g/mol. Its IUPAC name is N-[1-[6-bromo-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-(2,2-dimethylpropyl)benzamide.

Molecular Properties

Compound NameN-[1-[6-bromo-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-(2,2-dimethylpropyl)benzamide
PubChem CID91548115
Molecular FormulaC29H30BrN3O2
Molecular Weight532.48 g/mol
Exact Mass531.15
IUPAC NameN-[1-[6-bromo-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-(2,2-dimethylpropyl)benzamide
SMILESCc1ccc(-n2c(C(C)NC(=O)c3ccc(CC(C)(C)C)cc3)nc3ccc(Br)cc3c2=O)cc1
InChIInChI=1S/C29H30BrN3O2/c1-18-6-13-23(14-7-18)33-26(32-25-15-12-22(30)16-24(25)28(33)35)19(2)31-27(34)21-10-8-20(9-11-21)17-29(3,4)5/h6-16,19H,17H2,1-5H3,(H,31,34)
InChIKeyKQUNWHSNEDMWOR-UHFFFAOYSA-N
XLogP6.54
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.48
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-(2,2-dimethylpropyl)benzenesulfonamide
CID 91110690
4-(2,2-dimethylpropyl)-N-[1-[3-[4-(4-methylphenyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide
CID 91495180
N-[1-(1-benzylbenzimidazol-2-yl)ethyl]-4-bromobenzamide
CID 17009321
N-[1-(2,5-dimethylphenyl)ethyl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide
CID 46565875
N-[(1R)-1-(7-chloro-4-oxo-3-phenylquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide
CID 175863163
4-[3-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 126332750
N-[1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide
CID 16965407
3-tert-butyl-1-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea
CID 42718042
N-[1-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]ethyl]-3-methylbenzamide
CID 16967041
4-(2,2-dimethylpropyl)-N-[1-[3-(4-morpholin-4-ylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide
CID 91237736
4-methyl-N-[1-[1-(3-phenylpropyl)benzimidazol-2-yl]ethyl]benzamide
CID 16967208
4-[(2,6-dimethyl-4-oxoquinazolin-3-yl)methyl]-N-hydroxybenzamide
CID 142751614

Frequently Asked Questions

What is the IUPAC name of N-[1-[6-bromo-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-(2,2-dimethylpropyl)benzamide?
The IUPAC name of N-[1-[6-bromo-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-(2,2-dimethylpropyl)benzamide (CID 91548115) is N-[1-[6-bromo-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-(2,2-dimethylpropyl)benzamide.
What is the SMILES notation for N-[1-[6-bromo-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-(2,2-dimethylpropyl)benzamide?
The canonical SMILES for N-[1-[6-bromo-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-(2,2-dimethylpropyl)benzamide is Cc1ccc(-n2c(C(C)NC(=O)c3ccc(CC(C)(C)C)cc3)nc3ccc(Br)cc3c2=O)cc1.
What is the InChIKey of N-[1-[6-bromo-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-(2,2-dimethylpropyl)benzamide?
The InChIKey is KQUNWHSNEDMWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BrN3O2/c1-18-6-13-23(14-7-18)33-26(32-25-15-12-22(30)16-24(25)28(33)35)19(2)31-27(34)21-10-8-20(9-11-21)17-29(3,4)5/h6-16,19H,17H2,1-5H3,(H,31,34).
What are the key properties of N-[1-[6-bromo-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-(2,2-dimethylpropyl)benzamide?
N-[1-[6-bromo-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-(2,2-dimethylpropyl)benzamide has a molecular weight of 532.48 g/mol, XLogP of 6.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-bromo-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-(2,2-dimethylpropyl)benzamide is sourced from PubChem (CID 91548115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).