1-[4-(2-chloroanilino)quinazolin-7-yl]-3-phenylurea

C21H16ClN5O — CID 141452331

IUPAC1-[4-(2-chloroanilino)quinazolin-7-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc2c(Nc3ccccc3Cl)ncnc2c1
InChIInChI=1S/C21H16ClN5O/c22-17-8-4-5-9-18(17)27-20-16-11-10-15(12-19(16)23-13-24-20)26-21(28)25-14-6-2-1-3-7-14/h1-13H,(H,23,24,27)(H2,25,26,28)
InChIKeyKMANBDCHXNNGCW-UHFFFAOYSA-N
MW389.85 g/mol
LogP5.67
Rot. Bonds4

About 1-[4-(2-chloroanilino)quinazolin-7-yl]-3-phenylurea

1-[4-(2-chloroanilino)quinazolin-7-yl]-3-phenylurea (PubChem CID 141452331) has the molecular formula C21H16ClN5O and a molecular weight of 389.85 g/mol. Its IUPAC name is 1-[4-(2-chloroanilino)quinazolin-7-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-(2-chloroanilino)quinazolin-7-yl]-3-phenylurea
PubChem CID141452331
Molecular FormulaC21H16ClN5O
Molecular Weight389.85 g/mol
Exact Mass389.10
IUPAC Name1-[4-(2-chloroanilino)quinazolin-7-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc2c(Nc3ccccc3Cl)ncnc2c1
InChIInChI=1S/C21H16ClN5O/c22-17-8-4-5-9-18(17)27-20-16-11-10-15(12-19(16)23-13-24-20)26-21(28)25-14-6-2-1-3-7-14/h1-13H,(H,23,24,27)(H2,25,26,28)
InChIKeyKMANBDCHXNNGCW-UHFFFAOYSA-N
XLogP5.67
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.85
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2-chloroanilino)phenyl]-3-phenylurea
CID 112986938
N-[[4-(2,4-difluoroanilino)quinazolin-7-yl]carbamoyl]benzamide
CID 141449324
2-chloro-1-N-phenyl-4-N-quinazolin-4-ylbenzene-1,4-diamine
CID 57151753
N-[[4-(2,3-dimethylanilino)quinazolin-7-yl]carbamoyl]-2,6-difluorobenzamide
CID 141449370
4-N-(2,3-dichlorophenyl)quinazoline-4,7-diamine
CID 65337053
1-(2-chlorophenyl)-3-quinoxalino[3,2-f][1,10]phenanthrolin-11-ylurea
CID 126339621
2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)amino]-N-phenylbenzamide
CID 18967578
4-(2-methoxyanilino)quinazoline-7-carboxylic acid
CID 1414161
4-N,6-N-bis(2-chlorophenyl)pyrimidine-4,5,6-triamine
CID 19147893
1-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]-3-(4-propan-2-ylphenyl)urea
CID 162675205
1-(3,4-dichlorophenyl)-3-[4-(4-methoxyanilino)quinazolin-6-yl]urea
CID 44569611
1-[2-chloro-4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]-3-phenylurea
CID 134152440

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloroanilino)quinazolin-7-yl]-3-phenylurea?
The IUPAC name of 1-[4-(2-chloroanilino)quinazolin-7-yl]-3-phenylurea (CID 141452331) is 1-[4-(2-chloroanilino)quinazolin-7-yl]-3-phenylurea.
What is the SMILES notation for 1-[4-(2-chloroanilino)quinazolin-7-yl]-3-phenylurea?
The canonical SMILES for 1-[4-(2-chloroanilino)quinazolin-7-yl]-3-phenylurea is O=C(Nc1ccccc1)Nc1ccc2c(Nc3ccccc3Cl)ncnc2c1.
What is the InChIKey of 1-[4-(2-chloroanilino)quinazolin-7-yl]-3-phenylurea?
The InChIKey is KMANBDCHXNNGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O/c22-17-8-4-5-9-18(17)27-20-16-11-10-15(12-19(16)23-13-24-20)26-21(28)25-14-6-2-1-3-7-14/h1-13H,(H,23,24,27)(H2,25,26,28).
What are the key properties of 1-[4-(2-chloroanilino)quinazolin-7-yl]-3-phenylurea?
1-[4-(2-chloroanilino)quinazolin-7-yl]-3-phenylurea has a molecular weight of 389.85 g/mol, XLogP of 5.67, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloroanilino)quinazolin-7-yl]-3-phenylurea is sourced from PubChem (CID 141452331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).