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

C19H16N4O2 — CID 45379346

IUPAC2-(4-methoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESCOc1ccc(Nc2ncc3c(n2)-c2ccccc2NC(=O)C3)cc1
InChIInChI=1S/C19H16N4O2/c1-25-14-8-6-13(7-9-14)21-19-20-11-12-10-17(24)22-16-5-3-2-4-15(16)18(12)23-19/h2-9,11H,10H2,1H3,(H,22,24)(H,20,21,23)
InChIKeyNNGKQEUOVPXDNB-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.39
Rot. Bonds3

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

2-(4-methoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 45379346) has the molecular formula C19H16N4O2 and a molecular weight of 332.36 g/mol. Its IUPAC name is 2-(4-methoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

Compound Name2-(4-methoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
PubChem CID45379346
Molecular FormulaC19H16N4O2
Molecular Weight332.36 g/mol
Exact Mass332.13
IUPAC Name2-(4-methoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESCOc1ccc(Nc2ncc3c(n2)-c2ccccc2NC(=O)C3)cc1
InChIInChI=1S/C19H16N4O2/c1-25-14-8-6-13(7-9-14)21-19-20-11-12-10-17(24)22-16-5-3-2-4-15(16)18(12)23-19/h2-9,11H,10H2,1H3,(H,22,24)(H,20,21,23)
InChIKeyNNGKQEUOVPXDNB-UHFFFAOYSA-N
XLogP3.39
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Gnf-2
CID 5311510
Pyrido[2,3-d]pyrimidin-7-one deriv. 28
CID 5328641
2-(4-(2-diethylaminoethoxy)phenylamino)-8-ethyl-6-phenyl-8H-pyrido(2,3-d)pyrimidin-7-one
CID 5328650
(2S)-2-{[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]formamido}-3-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}propanamide
CID 23648341
N-(2-methylphenyl)-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 72724932
3-({4-[(5-Methoxy-2-methylphenyl)amino]pyrimidin-2-yl}amino)benzamide
CID 25138023
N-hydroxy-2-[[1-[(4-methoxyphenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxamide
CID 118005782
1-Pyrimidin-2-yl-piperidine-3-carboxylic acid (4-methoxy-phenyl)-amide
CID 3221265
4-(3-aminophenyl)-N-(4-methoxyphenyl)pyrimidin-2-amine
CID 20855152
4-{2-[(4-Methoxyphenyl)amino]pyrimidin-4-yl}benzonitrile
CID 24762004
2-Methoxy-N-[4-methyl-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-phenyl]-benzamide
CID 10136330
2-(4-methoxyphenylamino)-4-trifluoromethyl-pyrimidine-5-carboxylic acid, N-benzylamide
CID 10250508

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The IUPAC name of 2-(4-methoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (CID 45379346) is 2-(4-methoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.
What is the SMILES notation for 2-(4-methoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The canonical SMILES for 2-(4-methoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is COc1ccc(Nc2ncc3c(n2)-c2ccccc2NC(=O)C3)cc1.
What is the InChIKey of 2-(4-methoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The InChIKey is NNGKQEUOVPXDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2/c1-25-14-8-6-13(7-9-14)21-19-20-11-12-10-17(24)22-16-5-3-2-4-15(16)18(12)23-19/h2-9,11H,10H2,1H3,(H,22,24)(H,20,21,23).
What are the key properties of 2-(4-methoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
2-(4-methoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 332.36 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 45379346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).