1-[4-[[(2-chloro-7-methylquinazolin-4-yl)amino]methyl]phenyl]-3-(4-chlorophenyl)urea

C23H19Cl2N5O — CID 86625919

IUPAC1-[4-[[(2-chloro-7-methylquinazolin-4-yl)amino]methyl]phenyl]-3-(4-chlorophenyl)urea
SMILESCc1ccc2c(NCc3ccc(NC(=O)Nc4ccc(Cl)cc4)cc3)nc(Cl)nc2c1
InChIInChI=1S/C23H19Cl2N5O/c1-14-2-11-19-20(12-14)29-22(25)30-21(19)26-13-15-3-7-17(8-4-15)27-23(31)28-18-9-5-16(24)6-10-18/h2-12H,13H2,1H3,(H,26,29,30)(H2,27,28,31)
InChIKeyJVTSTUNPTCEKRM-UHFFFAOYSA-N
MW452.35 g/mol
LogP6.50
Rot. Bonds5

About 1-[4-[[(2-chloro-7-methylquinazolin-4-yl)amino]methyl]phenyl]-3-(4-chlorophenyl)urea

1-[4-[[(2-chloro-7-methylquinazolin-4-yl)amino]methyl]phenyl]-3-(4-chlorophenyl)urea (PubChem CID 86625919) has the molecular formula C23H19Cl2N5O and a molecular weight of 452.35 g/mol. Its IUPAC name is 1-[4-[[(2-chloro-7-methylquinazolin-4-yl)amino]methyl]phenyl]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[4-[[(2-chloro-7-methylquinazolin-4-yl)amino]methyl]phenyl]-3-(4-chlorophenyl)urea
PubChem CID86625919
Molecular FormulaC23H19Cl2N5O
Molecular Weight452.35 g/mol
Exact Mass451.10
IUPAC Name1-[4-[[(2-chloro-7-methylquinazolin-4-yl)amino]methyl]phenyl]-3-(4-chlorophenyl)urea
SMILESCc1ccc2c(NCc3ccc(NC(=O)Nc4ccc(Cl)cc4)cc3)nc(Cl)nc2c1
InChIInChI=1S/C23H19Cl2N5O/c1-14-2-11-19-20(12-14)29-22(25)30-21(19)26-13-15-3-7-17(8-4-15)27-23(31)28-18-9-5-16(24)6-10-18/h2-12H,13H2,1H3,(H,26,29,30)(H2,27,28,31)
InChIKeyJVTSTUNPTCEKRM-UHFFFAOYSA-N
XLogP6.50
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.35
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[4-[[[6-methyl-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide
CID 25025710
1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)urea
CID 2982210
N-[4-[[[2-(diethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide
CID 68945794
N-(4-chlorophenyl)-6-methyl-2-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109327842
N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-1-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 45487463
[4-[[(7-chloroquinazolin-4-yl)amino]methyl]phenyl]urea
CID 86917015
1-[(4-chlorophenyl)methyl]-3-(2,3-dimethylquinoxalin-6-yl)urea
CID 108885483
1-(4-chlorophenyl)-3-(2-fluoro-5-methylphenyl)urea
CID 742689
4-fluoro-N-[4-[[[7-methyl-2-(4-phenylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]benzamide
CID 68943848
6-[(4-chlorophenyl)methylamino]-N-(4-methylphenyl)pyridazine-3-carboxamide
CID 109119831
6-chloro-N-[4-[[[6-methyl-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide
CID 44818494
1-(4-chlorophenyl)-3-[(3-methylphenyl)methyl]urea
CID 47159445

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2-chloro-7-methylquinazolin-4-yl)amino]methyl]phenyl]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[4-[[(2-chloro-7-methylquinazolin-4-yl)amino]methyl]phenyl]-3-(4-chlorophenyl)urea (CID 86625919) is 1-[4-[[(2-chloro-7-methylquinazolin-4-yl)amino]methyl]phenyl]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[4-[[(2-chloro-7-methylquinazolin-4-yl)amino]methyl]phenyl]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[4-[[(2-chloro-7-methylquinazolin-4-yl)amino]methyl]phenyl]-3-(4-chlorophenyl)urea is Cc1ccc2c(NCc3ccc(NC(=O)Nc4ccc(Cl)cc4)cc3)nc(Cl)nc2c1.
What is the InChIKey of 1-[4-[[(2-chloro-7-methylquinazolin-4-yl)amino]methyl]phenyl]-3-(4-chlorophenyl)urea?
The InChIKey is JVTSTUNPTCEKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N5O/c1-14-2-11-19-20(12-14)29-22(25)30-21(19)26-13-15-3-7-17(8-4-15)27-23(31)28-18-9-5-16(24)6-10-18/h2-12H,13H2,1H3,(H,26,29,30)(H2,27,28,31).
What are the key properties of 1-[4-[[(2-chloro-7-methylquinazolin-4-yl)amino]methyl]phenyl]-3-(4-chlorophenyl)urea?
1-[4-[[(2-chloro-7-methylquinazolin-4-yl)amino]methyl]phenyl]-3-(4-chlorophenyl)urea has a molecular weight of 452.35 g/mol, XLogP of 6.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(2-chloro-7-methylquinazolin-4-yl)amino]methyl]phenyl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 86625919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).