2-(4-chloroanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

C18H13ClN4O — CID 45379347

IUPAC2-(4-chloroanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESO=C1Cc2cnc(Nc3ccc(Cl)cc3)nc2-c2ccccc2N1
InChIInChI=1S/C18H13ClN4O/c19-12-5-7-13(8-6-12)21-18-20-10-11-9-16(24)22-15-4-2-1-3-14(15)17(11)23-18/h1-8,10H,9H2,(H,22,24)(H,20,21,23)
InChIKeyOROJQWVRCGJACT-UHFFFAOYSA-N
MW336.78 g/mol
LogP4.04
Rot. Bonds2

About 2-(4-chloroanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

2-(4-chloroanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 45379347) has the molecular formula C18H13ClN4O and a molecular weight of 336.78 g/mol. Its IUPAC name is 2-(4-chloroanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

Compound Name2-(4-chloroanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
PubChem CID45379347
Molecular FormulaC18H13ClN4O
Molecular Weight336.78 g/mol
Exact Mass336.08
IUPAC Name2-(4-chloroanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESO=C1Cc2cnc(Nc3ccc(Cl)cc3)nc2-c2ccccc2N1
InChIInChI=1S/C18H13ClN4O/c19-12-5-7-13(8-6-12)21-18-20-10-11-9-16(24)22-15-4-2-1-3-14(15)17(11)23-18/h1-8,10H,9H2,(H,22,24)(H,20,21,23)
InChIKeyOROJQWVRCGJACT-UHFFFAOYSA-N
XLogP4.04
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2,6-dichlorophenyl)-8-methyl-2-(phenylamino)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327885
N-(4-chlorophenyl)-N'-[3-(2-methylpyrimidin-4-yl)phenyl]urea
CID 2819603
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 39
CID 5327886
2-[(4-chlorophenyl)amino]-6-(2,6-dichlorophenyl)-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327891
2-chloro-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzamide
CID 2819595
3-({4-[(5-Chloro-2-methylphenyl)amino]pyrimidin-2-yl}amino)benzamide
CID 25138022
4-Chloro-N-[4-methyl-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-phenyl]-benzamide
CID 9953676
2-(4-chloro-phenylamino)-4-trifluoromethyl-pyrimidine-5-carboxylic acid N-benzylamide
CID 10024336
1-(4-Chlorophenyl)-3-[3-(2-pyrrolidin-1-ylpyrimidin-4-yl)phenyl]urea
CID 11581960
N-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]propyl]-2,6-dichlorobenzamide
CID 16678106
N-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]phenyl]-2-chlorobenzamide
CID 24877438
3-(2-aminoquinazolin-6-yl)-1-(4-chlorophenyl)-4-methylpyridin-2(1H)-one
CID 24879184

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The IUPAC name of 2-(4-chloroanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (CID 45379347) is 2-(4-chloroanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.
What is the SMILES notation for 2-(4-chloroanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The canonical SMILES for 2-(4-chloroanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is O=C1Cc2cnc(Nc3ccc(Cl)cc3)nc2-c2ccccc2N1.
What is the InChIKey of 2-(4-chloroanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The InChIKey is OROJQWVRCGJACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O/c19-12-5-7-13(8-6-12)21-18-20-10-11-9-16(24)22-15-4-2-1-3-14(15)17(11)23-18/h1-8,10H,9H2,(H,22,24)(H,20,21,23).
What are the key properties of 2-(4-chloroanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
2-(4-chloroanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 336.78 g/mol, XLogP of 4.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 45379347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).