7-chloro-2-[[[(S)-(4-methylphenyl)-phenylmethyl]amino]methyl]-3H-quinazolin-4-one

C23H20ClN3O — CID 135809534

IUPAC7-chloro-2-[[[(S)-(4-methylphenyl)-phenylmethyl]amino]methyl]-3H-quinazolin-4-one
SMILESCc1ccc([C@@H](NCc2nc3cc(Cl)ccc3c(=O)[nH]2)c2ccccc2)cc1
InChIInChI=1S/C23H20ClN3O/c1-15-7-9-17(10-8-15)22(16-5-3-2-4-6-16)25-14-21-26-20-13-18(24)11-12-19(20)23(28)27-21/h2-13,22,25H,14H2,1H3,(H,26,27,28)/t22-/m0/s1
InChIKeyRCOVNLNGTISMKF-QFIPXVFZSA-N
MW389.89 g/mol
LogP4.76
Rot. Bonds5

About 7-chloro-2-[[[(S)-(4-methylphenyl)-phenylmethyl]amino]methyl]-3H-quinazolin-4-one

7-chloro-2-[[[(S)-(4-methylphenyl)-phenylmethyl]amino]methyl]-3H-quinazolin-4-one (PubChem CID 135809534) has the molecular formula C23H20ClN3O and a molecular weight of 389.89 g/mol. Its IUPAC name is 7-chloro-2-[[[(S)-(4-methylphenyl)-phenylmethyl]amino]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-2-[[[(S)-(4-methylphenyl)-phenylmethyl]amino]methyl]-3H-quinazolin-4-one
PubChem CID135809534
Molecular FormulaC23H20ClN3O
Molecular Weight389.89 g/mol
Exact Mass389.13
IUPAC Name7-chloro-2-[[[(S)-(4-methylphenyl)-phenylmethyl]amino]methyl]-3H-quinazolin-4-one
SMILESCc1ccc([C@@H](NCc2nc3cc(Cl)ccc3c(=O)[nH]2)c2ccccc2)cc1
InChIInChI=1S/C23H20ClN3O/c1-15-7-9-17(10-8-15)22(16-5-3-2-4-6-16)25-14-21-26-20-13-18(24)11-12-19(20)23(28)27-21/h2-13,22,25H,14H2,1H3,(H,26,27,28)/t22-/m0/s1
InChIKeyRCOVNLNGTISMKF-QFIPXVFZSA-N
XLogP4.76
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.89
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 7-chloro-2-[[[(S)-(4-methylphenyl)-phenylmethyl]amino]methyl]-3H-quinazolin-4-one with MolForge

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Related Compounds

7-chloro-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3H-quinazolin-4-one
CID 135809554
2-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-3H-quinazolin-4-one
CID 135809077
7-chloro-2-[(1-ethylsulfanylpropan-2-ylamino)methyl]-3H-quinazolin-4-one
CID 136954266
7-chloro-2-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]-3H-quinazolin-4-one
CID 135751440
4-ethyl-2-[[[(R)-(4-methylphenyl)-phenylmethyl]amino]methyl]-1H-pyrimidin-6-one
CID 136914099
4-ethyl-2-[[[(4-methylphenyl)-phenylmethyl]amino]methyl]-1H-pyrimidin-6-one
CID 136514512
7-chloro-2-[(4,4,4-trifluorobutan-2-ylamino)methyl]-3H-quinazolin-4-one
CID 136786648
2-[[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]methyl]-3H-quinazolin-4-one
CID 135729616
3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methylamino]butanamide
CID 136952206
2-[[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]methyl]-7-chloro-3H-quinazolin-4-one
CID 135912359
2-[(benzhydrylamino)methyl]-6,8-dibromo-3H-quinazolin-4-one
CID 135457231
7-chloro-2-[(2-methoxypropylamino)methyl]-3H-quinazolin-4-one
CID 136820283

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[[[(S)-(4-methylphenyl)-phenylmethyl]amino]methyl]-3H-quinazolin-4-one?
The IUPAC name of 7-chloro-2-[[[(S)-(4-methylphenyl)-phenylmethyl]amino]methyl]-3H-quinazolin-4-one (CID 135809534) is 7-chloro-2-[[[(S)-(4-methylphenyl)-phenylmethyl]amino]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 7-chloro-2-[[[(S)-(4-methylphenyl)-phenylmethyl]amino]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 7-chloro-2-[[[(S)-(4-methylphenyl)-phenylmethyl]amino]methyl]-3H-quinazolin-4-one is Cc1ccc([C@@H](NCc2nc3cc(Cl)ccc3c(=O)[nH]2)c2ccccc2)cc1.
What is the InChIKey of 7-chloro-2-[[[(S)-(4-methylphenyl)-phenylmethyl]amino]methyl]-3H-quinazolin-4-one?
The InChIKey is RCOVNLNGTISMKF-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H20ClN3O/c1-15-7-9-17(10-8-15)22(16-5-3-2-4-6-16)25-14-21-26-20-13-18(24)11-12-19(20)23(28)27-21/h2-13,22,25H,14H2,1H3,(H,26,27,28)/t22-/m0/s1.
What are the key properties of 7-chloro-2-[[[(S)-(4-methylphenyl)-phenylmethyl]amino]methyl]-3H-quinazolin-4-one?
7-chloro-2-[[[(S)-(4-methylphenyl)-phenylmethyl]amino]methyl]-3H-quinazolin-4-one has a molecular weight of 389.89 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[[[(S)-(4-methylphenyl)-phenylmethyl]amino]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135809534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).