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

C17H25N3O — CID 137095098

IUPAC7-[(2,4-dimethylcyclohex-3-en-1-yl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC1=CC(C)C(CN2CCc3c(nc(C)[nH]c3=O)C2)CC1
InChIInChI=1S/C17H25N3O/c1-11-4-5-14(12(2)8-11)9-20-7-6-15-16(10-20)18-13(3)19-17(15)21/h8,12,14H,4-7,9-10H2,1-3H3,(H,18,19,21)
InChIKeyNWBGAWXFGMNKCE-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.43
Rot. Bonds2

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

7-[(2,4-dimethylcyclohex-3-en-1-yl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 137095098) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 7-[(2,4-dimethylcyclohex-3-en-1-yl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(2,4-dimethylcyclohex-3-en-1-yl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID137095098
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name7-[(2,4-dimethylcyclohex-3-en-1-yl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC1=CC(C)C(CN2CCc3c(nc(C)[nH]c3=O)C2)CC1
InChIInChI=1S/C17H25N3O/c1-11-4-5-14(12(2)8-11)9-20-7-6-15-16(10-20)18-13(3)19-17(15)21/h8,12,14H,4-7,9-10H2,1-3H3,(H,18,19,21)
InChIKeyNWBGAWXFGMNKCE-UHFFFAOYSA-N
XLogP2.43
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(2,4-dimethylcyclohex-3-en-1-yl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(2,4-dimethylcyclohex-3-en-1-yl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 137095098) is 7-[(2,4-dimethylcyclohex-3-en-1-yl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(2,4-dimethylcyclohex-3-en-1-yl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(2,4-dimethylcyclohex-3-en-1-yl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CC1=CC(C)C(CN2CCc3c(nc(C)[nH]c3=O)C2)CC1.
What is the InChIKey of 7-[(2,4-dimethylcyclohex-3-en-1-yl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is NWBGAWXFGMNKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-11-4-5-14(12(2)8-11)9-20-7-6-15-16(10-20)18-13(3)19-17(15)21/h8,12,14H,4-7,9-10H2,1-3H3,(H,18,19,21).
What are the key properties of 7-[(2,4-dimethylcyclohex-3-en-1-yl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(2,4-dimethylcyclohex-3-en-1-yl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 287.41 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,4-dimethylcyclohex-3-en-1-yl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 137095098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).