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

C22H22N4O — CID 59852207

IUPAC2-[2-(4-ethylphenyl)ethylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESCCc1ccc(CCNc2ncc3c(n2)-c2ccccc2NC(=O)C3)cc1
InChIInChI=1S/C22H22N4O/c1-2-15-7-9-16(10-8-15)11-12-23-22-24-14-17-13-20(27)25-19-6-4-3-5-18(19)21(17)26-22/h3-10,14H,2,11-13H2,1H3,(H,25,27)(H,23,24,26)
InChIKeyHVCWBOSHVWAETM-UHFFFAOYSA-N
MW358.45 g/mol
LogP3.86
Rot. Bonds5

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

2-[2-(4-ethylphenyl)ethylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 59852207) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is 2-[2-(4-ethylphenyl)ethylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

Compound Name2-[2-(4-ethylphenyl)ethylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
PubChem CID59852207
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name2-[2-(4-ethylphenyl)ethylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESCCc1ccc(CCNc2ncc3c(n2)-c2ccccc2NC(=O)C3)cc1
InChIInChI=1S/C22H22N4O/c1-2-15-7-9-16(10-8-15)11-12-23-22-24-14-17-13-20(27)25-19-6-4-3-5-18(19)21(17)26-22/h3-10,14H,2,11-13H2,1H3,(H,25,27)(H,23,24,26)
InChIKeyHVCWBOSHVWAETM-UHFFFAOYSA-N
XLogP3.86
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethylphenyl)ethylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The IUPAC name of 2-[2-(4-ethylphenyl)ethylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (CID 59852207) is 2-[2-(4-ethylphenyl)ethylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.
What is the SMILES notation for 2-[2-(4-ethylphenyl)ethylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The canonical SMILES for 2-[2-(4-ethylphenyl)ethylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is CCc1ccc(CCNc2ncc3c(n2)-c2ccccc2NC(=O)C3)cc1.
What is the InChIKey of 2-[2-(4-ethylphenyl)ethylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The InChIKey is HVCWBOSHVWAETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O/c1-2-15-7-9-16(10-8-15)11-12-23-22-24-14-17-13-20(27)25-19-6-4-3-5-18(19)21(17)26-22/h3-10,14H,2,11-13H2,1H3,(H,25,27)(H,23,24,26).
What are the key properties of 2-[2-(4-ethylphenyl)ethylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
2-[2-(4-ethylphenyl)ethylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 358.45 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethylphenyl)ethylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 59852207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).