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

C21H31N3O — CID 135860816

IUPAC2-tert-butyl-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(C(C)(C)C)[nH]c(=O)c3C2)CC1
InChIInChI=1S/C21H31N3O/c1-14(2)16-8-6-15(7-9-16)12-24-11-10-18-17(13-24)19(25)23-20(22-18)21(3,4)5/h6,16H,1,7-13H2,2-5H3,(H,22,23,25)
InChIKeyAFUNLAKAKZTXLU-UHFFFAOYSA-N
MW341.50 g/mol
LogP3.73
Rot. Bonds3

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

2-tert-butyl-6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135860816) has the molecular formula C21H31N3O and a molecular weight of 341.50 g/mol. Its IUPAC name is 2-tert-butyl-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-tert-butyl-6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135860816
Molecular FormulaC21H31N3O
Molecular Weight341.50 g/mol
Exact Mass341.25
IUPAC Name2-tert-butyl-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(C(C)(C)C)[nH]c(=O)c3C2)CC1
InChIInChI=1S/C21H31N3O/c1-14(2)16-8-6-15(7-9-16)12-24-11-10-18-17(13-24)19(25)23-20(22-18)21(3,4)5/h6,16H,1,7-13H2,2-5H3,(H,22,23,25)
InChIKeyAFUNLAKAKZTXLU-UHFFFAOYSA-N
XLogP3.73
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 53.73
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-[(6,6-Dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861894
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)-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917230
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)-3-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 164028578
2-Methylsulfanyl-6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135860813
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
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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-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-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) is 2-tert-butyl-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-tert-butyl-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-tert-butyl-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(C(C)(C)C)[nH]c(=O)c3C2)CC1.
What is the InChIKey of 2-tert-butyl-6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is AFUNLAKAKZTXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O/c1-14(2)16-8-6-15(7-9-16)12-24-11-10-18-17(13-24)19(25)23-20(22-18)21(3,4)5/h6,16H,1,7-13H2,2-5H3,(H,22,23,25).
What are the key properties of 2-tert-butyl-6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-tert-butyl-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 341.50 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-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 135860816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).