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

C19H29N3O — CID 135863943

IUPAC2-methyl-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC1=C(CCN2CCc3c(nc(C)[nH]c3=O)C2)C(C)(C)CCC1
InChIInChI=1S/C19H29N3O/c1-13-6-5-9-19(3,4)16(13)8-11-22-10-7-15-17(12-22)20-14(2)21-18(15)23/h5-12H2,1-4H3,(H,20,21,23)
InChIKeyLWTPLTGLVNGIST-UHFFFAOYSA-N
MW315.46 g/mol
LogP3.35
Rot. Bonds3

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

2-methyl-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135863943) has the molecular formula C19H29N3O and a molecular weight of 315.46 g/mol. Its IUPAC name is 2-methyl-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-methyl-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135863943
Molecular FormulaC19H29N3O
Molecular Weight315.46 g/mol
Exact Mass315.23
IUPAC Name2-methyl-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC1=C(CCN2CCc3c(nc(C)[nH]c3=O)C2)C(C)(C)CCC1
InChIInChI=1S/C19H29N3O/c1-13-6-5-9-19(3,4)16(13)8-11-22-10-7-15-17(12-22)20-14(2)21-18(15)23/h5-12H2,1-4H3,(H,20,21,23)
InChIKeyLWTPLTGLVNGIST-UHFFFAOYSA-N
XLogP3.35
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 53.35
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

2-(Trifluoromethyl)-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861934
2-(Trifluoromethyl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863946
2-(Trifluoromethyl)-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917230
7-(Cyclohexylmethyl)-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865784
7-[(2,4-Dimethylcyclohex-3-en-1-yl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 137095098
2-methyl-8,8-dipropyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136008009
2-((Dimethylamino)methyl)-6,6-dimethyl-5,6,7,8-tetrahydroquinazolin-4-ol
CID 136331538
2-[1-(Dimethylamino)ethyl]-6,6-dimethyl-5,6,7,8-tetrahydroquinazolin-4-ol
CID 136331543
2-[2-(Dimethylamino)ethyl]-6,6-dimethyl-3,5,7,8-tetrahydroquinazolin-4-one
CID 136378557
6-(2-Tert-butylpiperidin-1-yl)-2-methylspiro[3,5,6,7-tetrahydroquinazoline-8,1'-cyclopropane]-4-one
CID 172066589
ethane;6-hexyl-1,2-dimethyl-5,6,7,8-tetrahydro-3H-quinazolin-1-ium-4-one
CID 178172431
2-Methyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861931

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-methyl-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135863943) is 2-methyl-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-methyl-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-methyl-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CC1=C(CCN2CCc3c(nc(C)[nH]c3=O)C2)C(C)(C)CCC1.
What is the InChIKey of 2-methyl-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is LWTPLTGLVNGIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O/c1-13-6-5-9-19(3,4)16(13)8-11-22-10-7-15-17(12-22)20-14(2)21-18(15)23/h5-12H2,1-4H3,(H,20,21,23).
What are the key properties of 2-methyl-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-methyl-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 315.46 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135863943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).