2-methyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C18H27N3O — CID 135861931

IUPAC2-methyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC1=C(CN2CCc3nc(C)[nH]c(=O)c3C2)C(C)(C)CCC1
InChIInChI=1S/C18H27N3O/c1-12-6-5-8-18(3,4)15(12)11-21-9-7-16-14(10-21)17(22)20-13(2)19-16/h5-11H2,1-4H3,(H,19,20,22)
InChIKeyDGFPJFKWUWPAPT-UHFFFAOYSA-N
MW301.43 g/mol
LogP2.96
Rot. Bonds2

About 2-methyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-methyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135861931) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is 2-methyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-methyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135861931
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name2-methyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC1=C(CN2CCc3nc(C)[nH]c(=O)c3C2)C(C)(C)CCC1
InChIInChI=1S/C18H27N3O/c1-12-6-5-8-18(3,4)15(12)11-21-9-7-16-14(10-21)17(22)20-13(2)19-16/h5-11H2,1-4H3,(H,19,20,22)
InChIKeyDGFPJFKWUWPAPT-UHFFFAOYSA-N
XLogP2.96
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943539
2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861454
6-[(2,5-dimethylphenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917207
6-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862091
6-[[5-(hydroxymethyl)furan-2-yl]methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135860994
6-(1H-imidazol-2-ylmethyl)-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861014
2-methyl-6-[(3,4,5-trifluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918226
2-methyl-6-(quinolin-2-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861911
6-[(2-ethynylphenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917747
6-[(4-methoxy-2,5-dimethylphenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917187
2-methyl-6-(1,3-oxazol-2-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944799
6-[(3,4-dichlorophenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135674510

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-methyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135861931) is 2-methyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-methyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-methyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CC1=C(CN2CCc3nc(C)[nH]c(=O)c3C2)C(C)(C)CCC1.
What is the InChIKey of 2-methyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is DGFPJFKWUWPAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O/c1-12-6-5-8-18(3,4)15(12)11-21-9-7-16-14(10-21)17(22)20-13(2)19-16/h5-11H2,1-4H3,(H,19,20,22).
What are the key properties of 2-methyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-methyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 301.43 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135861931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).