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

C21H31N3O — CID 135863937

IUPAC2-cyclopropyl-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC1=C(CCN2CCc3c(nc(C4CC4)[nH]c3=O)C2)C(C)(C)CCC1
InChIInChI=1S/C21H31N3O/c1-14-5-4-10-21(2,3)17(14)9-12-24-11-8-16-18(13-24)22-19(15-6-7-15)23-20(16)25/h15H,4-13H2,1-3H3,(H,22,23,25)
InChIKeyHJWRKHMMYKKTNM-UHFFFAOYSA-N
MW341.50 g/mol
LogP3.92
Rot. Bonds4

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

2-cyclopropyl-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135863937) has the molecular formula C21H31N3O and a molecular weight of 341.50 g/mol. Its IUPAC name is 2-cyclopropyl-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-cyclopropyl-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135863937
Molecular FormulaC21H31N3O
Molecular Weight341.50 g/mol
Exact Mass341.25
IUPAC Name2-cyclopropyl-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC1=C(CCN2CCc3c(nc(C4CC4)[nH]c3=O)C2)C(C)(C)CCC1
InChIInChI=1S/C21H31N3O/c1-14-5-4-10-21(2,3)17(14)9-12-24-11-8-16-18(13-24)22-19(15-6-7-15)23-20(16)25/h15H,4-13H2,1-3H3,(H,22,23,25)
InChIKeyHJWRKHMMYKKTNM-UHFFFAOYSA-N
XLogP3.92
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 53.92
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-(cyclopropylmethyl)-7-[3-(1-methyl-3-piperidinyl)propanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one
CID 136216809
2-(Trifluoromethyl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863946
7-(Cyclohexylmethyl)-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865784
2-(1-adamantyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one
CID 136239110
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-((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-[1-cyclopropyl-5-(4-methylpiperazin-1-yl)pentan-2-yl]-4-(N-ethyl-C-propylcarbonimidoyl)-5-methyl-1H-pyrimidin-6-one
CID 136448868
6-(2-Tert-butylpiperidin-1-yl)-2-methylspiro[3,5,6,7-tetrahydroquinazoline-8,1'-cyclopropane]-4-one
CID 172066589
2-Cyclopropyl-6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135860827
2-Cyclopropyl-6-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861904
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-cyclopropyl-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-cyclopropyl-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135863937) is 2-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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(C4CC4)[nH]c3=O)C2)C(C)(C)CCC1.
What is the InChIKey of 2-cyclopropyl-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is HJWRKHMMYKKTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O/c1-14-5-4-10-21(2,3)17(14)9-12-24-11-8-16-18(13-24)22-19(15-6-7-15)23-20(16)25/h15H,4-13H2,1-3H3,(H,22,23,25).
What are the key properties of 2-cyclopropyl-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-cyclopropyl-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 341.50 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-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 135863937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).