2-[(1R)-1-(4-bromoanilino)ethyl]-3H-quinazolin-4-one

C16H14BrN3O — CID 135839568

IUPAC2-[(1R)-1-(4-bromoanilino)ethyl]-3H-quinazolin-4-one
SMILESC[C@@H](Nc1ccc(Br)cc1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C16H14BrN3O/c1-10(18-12-8-6-11(17)7-9-12)15-19-14-5-3-2-4-13(14)16(21)20-15/h2-10,18H,1H3,(H,19,20,21)/t10-/m1/s1
InChIKeyOVCUGEBMKUEZCS-SNVBAGLBSA-N
MW344.21 g/mol
LogP3.86
Rot. Bonds3

About 2-[(1R)-1-(4-bromoanilino)ethyl]-3H-quinazolin-4-one

2-[(1R)-1-(4-bromoanilino)ethyl]-3H-quinazolin-4-one (PubChem CID 135839568) has the molecular formula C16H14BrN3O and a molecular weight of 344.21 g/mol. Its IUPAC name is 2-[(1R)-1-(4-bromoanilino)ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(1R)-1-(4-bromoanilino)ethyl]-3H-quinazolin-4-one
PubChem CID135839568
Molecular FormulaC16H14BrN3O
Molecular Weight344.21 g/mol
Exact Mass343.03
IUPAC Name2-[(1R)-1-(4-bromoanilino)ethyl]-3H-quinazolin-4-one
SMILESC[C@@H](Nc1ccc(Br)cc1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C16H14BrN3O/c1-10(18-12-8-6-11(17)7-9-12)15-19-14-5-3-2-4-13(14)16(21)20-15/h2-10,18H,1H3,(H,19,20,21)/t10-/m1/s1
InChIKeyOVCUGEBMKUEZCS-SNVBAGLBSA-N
XLogP3.86
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]formamide
CID 137132952
2-[(1S)-1-[[(2R)-butan-2-yl]amino]ethyl]-3H-quinazolin-4-one
CID 135726942
2-[(1S)-1-(2-phenylethylamino)ethyl]-3H-quinazolin-4-one
CID 135737118
2-[1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135846053
2-[(1R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135890785
2-[1-[(1-hydroxy-1-phenylpropan-2-yl)amino]ethyl]-3H-quinazolin-4-one
CID 137303959
2-[(1R)-1-[[(1R)-1-(furan-2-yl)ethyl]amino]ethyl]-3H-quinazolin-4-one
CID 135751357
2-[1-(7H-purin-6-ylamino)ethyl]-3H-quinazolin-4-one
CID 136602511
2-[(1R)-1-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one
CID 135767554
2-[(1R)-1-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one
CID 135767552
2-[(1R)-1-[[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]ethyl]-3H-quinazolin-4-one
CID 135751381
2-[(1S)-1-[[(S)-(4-methylphenyl)-phenylmethyl]amino]ethyl]-3H-quinazolin-4-one
CID 135809538

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(4-bromoanilino)ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(1R)-1-(4-bromoanilino)ethyl]-3H-quinazolin-4-one (CID 135839568) is 2-[(1R)-1-(4-bromoanilino)ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(1R)-1-(4-bromoanilino)ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(1R)-1-(4-bromoanilino)ethyl]-3H-quinazolin-4-one is C[C@@H](Nc1ccc(Br)cc1)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[(1R)-1-(4-bromoanilino)ethyl]-3H-quinazolin-4-one?
The InChIKey is OVCUGEBMKUEZCS-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H14BrN3O/c1-10(18-12-8-6-11(17)7-9-12)15-19-14-5-3-2-4-13(14)16(21)20-15/h2-10,18H,1H3,(H,19,20,21)/t10-/m1/s1.
What are the key properties of 2-[(1R)-1-(4-bromoanilino)ethyl]-3H-quinazolin-4-one?
2-[(1R)-1-(4-bromoanilino)ethyl]-3H-quinazolin-4-one has a molecular weight of 344.21 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(4-bromoanilino)ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135839568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).