2-methyl-7-[4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

C24H26N4O3 — CID 172665474

About 2-methyl-7-[4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

2-methyl-7-[4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 172665474) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is 2-methyl-7-[4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

• Compound Name: 2-methyl-7-[4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
• PubChem CID: 172665474
• Molecular Formula: C24H26N4O3
• Molecular Weight: 418.50 g/mol
• Exact Mass: 418.20
• IUPAC Name: 2-methyl-7-[4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
• SMILES: Cc1nc2c(c(=O)[nH]1)CCN(C(=O)c1c(C)ccn(CCc3ccccc3)c1=O)CC2
• InChI: InChI=1S/C24H26N4O3/c1-16-8-12-27(13-9-18-6-4-3-5-7-18)23(30)21(16)24(31)28-14-10-19-20(11-15-28)25-17(2)26-22(19)29/h3-8,12H,9-11,13-15H2,1-2H3,(H,25,26,29)
• InChIKey: JCFKHQQLRLMUIO-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 88.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.50
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?

The IUPAC name of 2-methyl-7-[4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 172665474) is 2-methyl-7-[4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

What is the SMILES notation for 2-methyl-7-[4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?

The canonical SMILES for 2-methyl-7-[4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is Cc1nc2c(c(=O)[nH]1)CCN(C(=O)c1c(C)ccn(CCc3ccccc3)c1=O)CC2.

What is the InChIKey of 2-methyl-7-[4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?

The InChIKey is JCFKHQQLRLMUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-16-8-12-27(13-9-18-6-4-3-5-7-18)23(30)21(16)24(31)28-14-10-19-20(11-15-28)25-17(2)26-22(19)29/h3-8,12H,9-11,13-15H2,1-2H3,(H,25,26,29).

What are the key properties of 2-methyl-7-[4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?

2-methyl-7-[4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 418.50 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-7-[4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 172665474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).