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

C20H16Cl2N4O — CID 59852087

IUPAC2-[2-(2,6-dichlorophenyl)ethylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESO=C1Cc2cnc(NCCc3c(Cl)cccc3Cl)nc2-c2ccccc2N1
InChIInChI=1S/C20H16Cl2N4O/c21-15-5-3-6-16(22)13(15)8-9-23-20-24-11-12-10-18(27)25-17-7-2-1-4-14(17)19(12)26-20/h1-7,11H,8-10H2,(H,25,27)(H,23,24,26)
InChIKeyNHYIKLGGPODMHO-UHFFFAOYSA-N
MW399.28 g/mol
LogP4.60
Rot. Bonds4

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

2-[2-(2,6-dichlorophenyl)ethylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 59852087) has the molecular formula C20H16Cl2N4O and a molecular weight of 399.28 g/mol. Its IUPAC name is 2-[2-(2,6-dichlorophenyl)ethylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

Compound Name2-[2-(2,6-dichlorophenyl)ethylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
PubChem CID59852087
Molecular FormulaC20H16Cl2N4O
Molecular Weight399.28 g/mol
Exact Mass398.07
IUPAC Name2-[2-(2,6-dichlorophenyl)ethylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESO=C1Cc2cnc(NCCc3c(Cl)cccc3Cl)nc2-c2ccccc2N1
InChIInChI=1S/C20H16Cl2N4O/c21-15-5-3-6-16(22)13(15)8-9-23-20-24-11-12-10-18(27)25-17-7-2-1-4-14(17)19(12)26-20/h1-7,11H,8-10H2,(H,25,27)(H,23,24,26)
InChIKeyNHYIKLGGPODMHO-UHFFFAOYSA-N
XLogP4.60
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.28
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-ethylphenyl)ethylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59852207
2-(pyridin-2-ylmethylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851955
2-[2-(5-bromo-2-methoxyphenyl)ethylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851225
2-(4-chloro-2-fluoroanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851951
2-(4-methylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 45379491
2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851513
2-(1-methoxybutan-2-ylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851856
2-[[2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851678
2-[[2-(methylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 143213805
N,N-diethyl-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide
CID 59851084
4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-phenylbenzenesulfonamide
CID 59851837
9-chloro-2-(furan-2-ylmethylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851507

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-dichlorophenyl)ethylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The IUPAC name of 2-[2-(2,6-dichlorophenyl)ethylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (CID 59852087) is 2-[2-(2,6-dichlorophenyl)ethylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.
What is the SMILES notation for 2-[2-(2,6-dichlorophenyl)ethylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The canonical SMILES for 2-[2-(2,6-dichlorophenyl)ethylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is O=C1Cc2cnc(NCCc3c(Cl)cccc3Cl)nc2-c2ccccc2N1.
What is the InChIKey of 2-[2-(2,6-dichlorophenyl)ethylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The InChIKey is NHYIKLGGPODMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N4O/c21-15-5-3-6-16(22)13(15)8-9-23-20-24-11-12-10-18(27)25-17-7-2-1-4-14(17)19(12)26-20/h1-7,11H,8-10H2,(H,25,27)(H,23,24,26).
What are the key properties of 2-[2-(2,6-dichlorophenyl)ethylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
2-[2-(2,6-dichlorophenyl)ethylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 399.28 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-dichlorophenyl)ethylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 59852087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).