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

C20H27N3O — CID 135860827

IUPAC2-cyclopropyl-6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESC=C(C)C1CC=C(CN2CCc3nc(C4CC4)[nH]c(=O)c3C2)CC1
InChIInChI=1S/C20H27N3O/c1-13(2)15-5-3-14(4-6-15)11-23-10-9-18-17(12-23)20(24)22-19(21-18)16-7-8-16/h3,15-16H,1,4-12H2,2H3,(H,21,22,24)
InChIKeyPMGJNVWXVQAVTC-UHFFFAOYSA-N
MW325.46 g/mol
LogP3.31
Rot. Bonds4

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

2-cyclopropyl-6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135860827) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is 2-cyclopropyl-6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-cyclopropyl-6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135860827
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name2-cyclopropyl-6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESC=C(C)C1CC=C(CN2CCc3nc(C4CC4)[nH]c(=O)c3C2)CC1
InChIInChI=1S/C20H27N3O/c1-13(2)15-5-3-14(4-6-15)11-23-10-9-18-17(12-23)20(24)22-19(21-18)16-7-8-16/h3,15-16H,1,4-12H2,2H3,(H,21,22,24)
InChIKeyPMGJNVWXVQAVTC-UHFFFAOYSA-N
XLogP3.31
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 53.31
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-[(4-Prop-1-en-2-ylcyclohexen-1-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135860817
6-(Cyclohex-3-en-1-ylmethyl)-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918827
6-(Cyclohexylmethyl)-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136707124
7-[(2,4-Dimethylcyclohex-3-en-1-yl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 137095098
8-Butyl-2-(4-chlorocyclohexa-2,4-dien-1-yl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbaldehyde
CID 137220703
8-Butyl-2-(4-chlorocyclohexa-2,4-dien-1-yl)-3-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 164028578
2-Methyl-6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135860814
2-Propan-2-yl-6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135860815
2-Tert-butyl-6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135860816
6-[(4-Prop-1-en-2-ylcyclohexen-1-yl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135860819
2-Amino-6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135860820
6-[(4-Prop-1-en-2-ylcyclohexen-1-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135860823

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 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) is 2-cyclopropyl-6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-cyclopropyl-6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-cyclopropyl-6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is C=C(C)C1CC=C(CN2CCc3nc(C4CC4)[nH]c(=O)c3C2)CC1.
What is the InChIKey of 2-cyclopropyl-6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is PMGJNVWXVQAVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O/c1-13(2)15-5-3-14(4-6-15)11-23-10-9-18-17(12-23)20(24)22-19(21-18)16-7-8-16/h3,15-16H,1,4-12H2,2H3,(H,21,22,24).
What are the key properties of 2-cyclopropyl-6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-cyclopropyl-6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 325.46 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135860827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).