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

C24H26N4O3 — CID 172660337

IUPAC2-methyl-7-[4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCc1nc2c(c(=O)[nH]1)CCN(C(=O)c1c(C)ccn(C(C)c3ccccc3)c1=O)CC2
InChIInChI=1S/C24H26N4O3/c1-15-9-14-28(16(2)18-7-5-4-6-8-18)24(31)21(15)23(30)27-12-10-19-20(11-13-27)25-17(3)26-22(19)29/h4-9,14,16H,10-13H2,1-3H3,(H,25,26,29)
InChIKeyIBDJXBSUBGPOGA-UHFFFAOYSA-N
MW418.50 g/mol
LogP2.40
Rot. Bonds3

About 2-methyl-7-[4-methyl-2-oxo-1-(1-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-(1-phenylethyl)pyridine-3-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 172660337) 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-(1-phenylethyl)pyridine-3-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name2-methyl-7-[4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID172660337
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name2-methyl-7-[4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCc1nc2c(c(=O)[nH]1)CCN(C(=O)c1c(C)ccn(C(C)c3ccccc3)c1=O)CC2
InChIInChI=1S/C24H26N4O3/c1-15-9-14-28(16(2)18-7-5-4-6-8-18)24(31)21(15)23(30)27-12-10-19-20(11-13-27)25-17(3)26-22(19)29/h4-9,14,16H,10-13H2,1-3H3,(H,25,26,29)
InChIKeyIBDJXBSUBGPOGA-UHFFFAOYSA-N
XLogP2.40
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
1-[4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonyl]-1,4-diazepan-5-one
CID 172655296
4-[4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonyl]piperazin-2-one
CID 172662740
4-methyl-1-(1-phenylethyl)-3-[4-(1H-1,2,4-triazol-5-yl)piperazine-1-carbonyl]pyridin-2-one
CID 172664690
4-methyl-1-(1-phenylethyl)-3-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]pyridin-2-one
CID 172657157
2-methyl-7-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136763918
7-[3-(dimethylamino)benzoyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136967939
7-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 135988385
2-methyl-7-[5-(methylsulfanylmethyl)furan-2-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136607703
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carboxamide
CID 172659116
4-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2-oxo-1-(1-phenylethyl)pyridine-3-carboxamide
CID 172658398
4-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-oxo-1-(1-phenylethyl)pyridine-3-carboxamide
CID 172656517

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[4-methyl-2-oxo-1-(1-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-(1-phenylethyl)pyridine-3-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 172660337) is 2-methyl-7-[4-methyl-2-oxo-1-(1-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-(1-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-(1-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(C(C)c3ccccc3)c1=O)CC2.
What is the InChIKey of 2-methyl-7-[4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is IBDJXBSUBGPOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-15-9-14-28(16(2)18-7-5-4-6-8-18)24(31)21(15)23(30)27-12-10-19-20(11-13-27)25-17(3)26-22(19)29/h4-9,14,16H,10-13H2,1-3H3,(H,25,26,29).
What are the key properties of 2-methyl-7-[4-methyl-2-oxo-1-(1-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-(1-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 2.40, 3 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-(1-phenylethyl)pyridine-3-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 172660337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).