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

C17H20N4O2 — CID 59851856

IUPAC2-(1-methoxybutan-2-ylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESCCC(COC)Nc1ncc2c(n1)-c1ccccc1NC(=O)C2
InChIInChI=1S/C17H20N4O2/c1-3-12(10-23-2)19-17-18-9-11-8-15(22)20-14-7-5-4-6-13(14)16(11)21-17/h4-7,9,12H,3,8,10H2,1-2H3,(H,20,22)(H,18,19,21)
InChIKeySSIOWHKJICKENH-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.48
Rot. Bonds5

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

2-(1-methoxybutan-2-ylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 59851856) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-(1-methoxybutan-2-ylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

Compound Name2-(1-methoxybutan-2-ylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
PubChem CID59851856
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name2-(1-methoxybutan-2-ylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESCCC(COC)Nc1ncc2c(n1)-c1ccccc1NC(=O)C2
InChIInChI=1S/C17H20N4O2/c1-3-12(10-23-2)19-17-18-9-11-8-15(22)20-14-7-5-4-6-13(14)16(11)21-17/h4-7,9,12H,3,8,10H2,1-2H3,(H,20,22)(H,18,19,21)
InChIKeySSIOWHKJICKENH-UHFFFAOYSA-N
XLogP2.48
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxybutan-2-ylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The IUPAC name of 2-(1-methoxybutan-2-ylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (CID 59851856) is 2-(1-methoxybutan-2-ylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.
What is the SMILES notation for 2-(1-methoxybutan-2-ylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The canonical SMILES for 2-(1-methoxybutan-2-ylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is CCC(COC)Nc1ncc2c(n1)-c1ccccc1NC(=O)C2.
What is the InChIKey of 2-(1-methoxybutan-2-ylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The InChIKey is SSIOWHKJICKENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-3-12(10-23-2)19-17-18-9-11-8-15(22)20-14-7-5-4-6-13(14)16(11)21-17/h4-7,9,12H,3,8,10H2,1-2H3,(H,20,22)(H,18,19,21).
What are the key properties of 2-(1-methoxybutan-2-ylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
2-(1-methoxybutan-2-ylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 312.37 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxybutan-2-ylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 59851856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).