2-[[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]methyl]-7-chloro-3H-quinazolin-4-one

C18H17BrClN3O2 — CID 135912359

IUPAC2-[[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]methyl]-7-chloro-3H-quinazolin-4-one
SMILESCOc1ccc([C@H](C)NCc2nc3cc(Cl)ccc3c(=O)[nH]2)cc1Br
InChIInChI=1S/C18H17BrClN3O2/c1-10(11-3-6-16(25-2)14(19)7-11)21-9-17-22-15-8-12(20)4-5-13(15)18(24)23-17/h3-8,10,21H,9H2,1-2H3,(H,22,23,24)/t10-/m0/s1
InChIKeyJGEZGPYTGNGLIC-JTQLQIEISA-N
MW422.71 g/mol
LogP4.20
Rot. Bonds5

About 2-[[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]methyl]-7-chloro-3H-quinazolin-4-one

2-[[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]methyl]-7-chloro-3H-quinazolin-4-one (PubChem CID 135912359) has the molecular formula C18H17BrClN3O2 and a molecular weight of 422.71 g/mol. Its IUPAC name is 2-[[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]methyl]-7-chloro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]methyl]-7-chloro-3H-quinazolin-4-one
PubChem CID135912359
Molecular FormulaC18H17BrClN3O2
Molecular Weight422.71 g/mol
Exact Mass421.02
IUPAC Name2-[[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]methyl]-7-chloro-3H-quinazolin-4-one
SMILESCOc1ccc([C@H](C)NCc2nc3cc(Cl)ccc3c(=O)[nH]2)cc1Br
InChIInChI=1S/C18H17BrClN3O2/c1-10(11-3-6-16(25-2)14(19)7-11)21-9-17-22-15-8-12(20)4-5-13(15)18(24)23-17/h3-8,10,21H,9H2,1-2H3,(H,22,23,24)/t10-/m0/s1
InChIKeyJGEZGPYTGNGLIC-JTQLQIEISA-N
XLogP4.20
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.71
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]methyl]-7-chloro-3H-quinazolin-4-one with MolForge

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Related Compounds

2-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135809490
2-[[[(1R)-1-(3,4-diethoxyphenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135964332
7-chloro-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3H-quinazolin-4-one
CID 135809554
6,7-dimethoxy-2-[[[(1R)-1-phenylethyl]amino]methyl]-3H-quinazolin-4-one
CID 135767367
2-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-3H-quinazolin-4-one
CID 135809077
7-chloro-2-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]-3H-quinazolin-4-one
CID 135751440
7-chloro-2-[(2-methoxypropylamino)methyl]-3H-quinazolin-4-one
CID 136820283
7-chloro-2-[(4,4,4-trifluorobutan-2-ylamino)methyl]-3H-quinazolin-4-one
CID 136786648
7-chloro-2-[(1-ethylsulfanylpropan-2-ylamino)methyl]-3H-quinazolin-4-one
CID 136954266
7-chloro-2-[[[(S)-(4-methylphenyl)-phenylmethyl]amino]methyl]-3H-quinazolin-4-one
CID 135809534
3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methylamino]butanamide
CID 136952206
7-chloro-2-[(5-methoxypentylamino)methyl]-3H-quinazolin-4-one
CID 136786642

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]methyl]-7-chloro-3H-quinazolin-4-one?
The IUPAC name of 2-[[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]methyl]-7-chloro-3H-quinazolin-4-one (CID 135912359) is 2-[[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]methyl]-7-chloro-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]methyl]-7-chloro-3H-quinazolin-4-one?
The canonical SMILES for 2-[[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]methyl]-7-chloro-3H-quinazolin-4-one is COc1ccc([C@H](C)NCc2nc3cc(Cl)ccc3c(=O)[nH]2)cc1Br.
What is the InChIKey of 2-[[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]methyl]-7-chloro-3H-quinazolin-4-one?
The InChIKey is JGEZGPYTGNGLIC-JTQLQIEISA-N. The full InChI is InChI=1S/C18H17BrClN3O2/c1-10(11-3-6-16(25-2)14(19)7-11)21-9-17-22-15-8-12(20)4-5-13(15)18(24)23-17/h3-8,10,21H,9H2,1-2H3,(H,22,23,24)/t10-/m0/s1.
What are the key properties of 2-[[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]methyl]-7-chloro-3H-quinazolin-4-one?
2-[[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]methyl]-7-chloro-3H-quinazolin-4-one has a molecular weight of 422.71 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]methyl]-7-chloro-3H-quinazolin-4-one is sourced from PubChem (CID 135912359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).