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

C19H16N4O — CID 45379491

IUPAC2-(4-methylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESCc1ccc(Nc2ncc3c(n2)-c2ccccc2NC(=O)C3)cc1
InChIInChI=1S/C19H16N4O/c1-12-6-8-14(9-7-12)21-19-20-11-13-10-17(24)22-16-5-3-2-4-15(16)18(13)23-19/h2-9,11H,10H2,1H3,(H,22,24)(H,20,21,23)
InChIKeyOLCKDNOSPFOVAT-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.69
Rot. Bonds2

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

2-(4-methylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 45379491) has the molecular formula C19H16N4O and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-(4-methylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

Compound Name2-(4-methylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
PubChem CID45379491
Molecular FormulaC19H16N4O
Molecular Weight316.36 g/mol
Exact Mass316.13
IUPAC Name2-(4-methylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESCc1ccc(Nc2ncc3c(n2)-c2ccccc2NC(=O)C3)cc1
InChIInChI=1S/C19H16N4O/c1-12-6-8-14(9-7-12)21-19-20-11-13-10-17(24)22-16-5-3-2-4-15(16)18(13)23-19/h2-9,11H,10H2,1H3,(H,22,24)(H,20,21,23)
InChIKeyOLCKDNOSPFOVAT-UHFFFAOYSA-N
XLogP3.69
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The IUPAC name of 2-(4-methylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (CID 45379491) is 2-(4-methylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.
What is the SMILES notation for 2-(4-methylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The canonical SMILES for 2-(4-methylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is Cc1ccc(Nc2ncc3c(n2)-c2ccccc2NC(=O)C3)cc1.
What is the InChIKey of 2-(4-methylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The InChIKey is OLCKDNOSPFOVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O/c1-12-6-8-14(9-7-12)21-19-20-11-13-10-17(24)22-16-5-3-2-4-15(16)18(13)23-19/h2-9,11H,10H2,1H3,(H,22,24)(H,20,21,23).
What are the key properties of 2-(4-methylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
2-(4-methylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 316.36 g/mol, XLogP of 3.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 45379491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).