1-(2-chlorophenyl)-3-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]urea

C23H20ClN5O3 — CID 134141090

IUPAC1-(2-chlorophenyl)-3-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]urea
SMILESCOc1cc(Nc2ncnc3c(NC(=O)Nc4ccccc4Cl)cccc23)cc(OC)c1
InChIInChI=1S/C23H20ClN5O3/c1-31-15-10-14(11-16(12-15)32-2)27-22-17-6-5-9-20(21(17)25-13-26-22)29-23(30)28-19-8-4-3-7-18(19)24/h3-13H,1-2H3,(H,25,26,27)(H2,28,29,30)
InChIKeyZEQSEPWFIRUVLG-UHFFFAOYSA-N
MW449.90 g/mol
LogP5.69
Rot. Bonds6

About 1-(2-chlorophenyl)-3-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]urea

1-(2-chlorophenyl)-3-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]urea (PubChem CID 134141090) has the molecular formula C23H20ClN5O3 and a molecular weight of 449.90 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]urea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]urea
PubChem CID134141090
Molecular FormulaC23H20ClN5O3
Molecular Weight449.90 g/mol
Exact Mass449.13
IUPAC Name1-(2-chlorophenyl)-3-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]urea
SMILESCOc1cc(Nc2ncnc3c(NC(=O)Nc4ccccc4Cl)cccc23)cc(OC)c1
InChIInChI=1S/C23H20ClN5O3/c1-31-15-10-14(11-16(12-15)32-2)27-22-17-6-5-9-20(21(17)25-13-26-22)29-23(30)28-19-8-4-3-7-18(19)24/h3-13H,1-2H3,(H,25,26,27)(H2,28,29,30)
InChIKeyZEQSEPWFIRUVLG-UHFFFAOYSA-N
XLogP5.69
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.90
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]-3-(2,3-dimethylphenyl)urea
CID 134135683
N-(2-chlorophenyl)-3,5-dimethoxybenzamide
CID 835443
N'-(2-chlorophenyl)-N-(3-methoxyphenyl)oxamide
CID 45000733
1-(2-bromo-3-chlorophenyl)-3-(3-methoxyphenyl)urea
CID 103480109
1-(2-chlorophenyl)-3-[2-(3-methoxyphenoxy)ethyl]urea
CID 112971568
2,6-dichloro-N-(3,5-dimethoxyphenyl)benzamide
CID 891393
1-(3,4-dichlorophenyl)-3-[4-(4-methoxyanilino)quinazolin-6-yl]urea
CID 44569611
N-(2-chlorophenyl)-8-fluoroquinazolin-4-amine
CID 110434661
1-[4-(2-chloroanilino)quinazolin-7-yl]-3-phenylurea
CID 141452331
N-(2-chlorophenyl)-5-(2,5-dimethoxyanilino)pyridine-2-carboxamide
CID 109199091
methyl 3-[(2-chlorophenyl)carbamoylamino]benzoate
CID 43404884
1-(3-acetylphenyl)-3-[4-(3-methoxyanilino)quinazolin-6-yl]urea
CID 44569443

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]urea?
The IUPAC name of 1-(2-chlorophenyl)-3-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]urea (CID 134141090) is 1-(2-chlorophenyl)-3-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]urea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]urea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]urea is COc1cc(Nc2ncnc3c(NC(=O)Nc4ccccc4Cl)cccc23)cc(OC)c1.
What is the InChIKey of 1-(2-chlorophenyl)-3-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]urea?
The InChIKey is ZEQSEPWFIRUVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O3/c1-31-15-10-14(11-16(12-15)32-2)27-22-17-6-5-9-20(21(17)25-13-26-22)29-23(30)28-19-8-4-3-7-18(19)24/h3-13H,1-2H3,(H,25,26,27)(H2,28,29,30).
What are the key properties of 1-(2-chlorophenyl)-3-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]urea?
1-(2-chlorophenyl)-3-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]urea has a molecular weight of 449.90 g/mol, XLogP of 5.69, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]urea is sourced from PubChem (CID 134141090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).