6-(cyclohex-3-en-1-ylmethyl)-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C15H21N3O3S — CID 135918834

IUPAC6-(cyclohex-3-en-1-ylmethyl)-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCS(=O)(=O)c1nc2c(c(=O)[nH]1)CN(CC1CC=CCC1)CC2
InChIInChI=1S/C15H21N3O3S/c1-22(20,21)15-16-13-7-8-18(10-12(13)14(19)17-15)9-11-5-3-2-4-6-11/h2-3,11H,4-10H2,1H3,(H,16,17,19)
InChIKeyAYQLPVYCHIWNJV-UHFFFAOYSA-N
MW323.42 g/mol
LogP0.89
Rot. Bonds3

About 6-(cyclohex-3-en-1-ylmethyl)-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-(cyclohex-3-en-1-ylmethyl)-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135918834) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is 6-(cyclohex-3-en-1-ylmethyl)-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(cyclohex-3-en-1-ylmethyl)-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135918834
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Name6-(cyclohex-3-en-1-ylmethyl)-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCS(=O)(=O)c1nc2c(c(=O)[nH]1)CN(CC1CC=CCC1)CC2
InChIInChI=1S/C15H21N3O3S/c1-22(20,21)15-16-13-7-8-18(10-12(13)14(19)17-15)9-11-5-3-2-4-6-11/h2-3,11H,4-10H2,1H3,(H,16,17,19)
InChIKeyAYQLPVYCHIWNJV-UHFFFAOYSA-N
XLogP0.89
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(cyclohex-3-en-1-ylmethyl)-2-cyclopropyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918837
2-[(3S)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-3-yl]-N,N-dimethyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-sulfonamide
CID 136851146
2-[(3R)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-3-yl]-N,N-dimethyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-sulfonamide
CID 136851145
6-(cyclohex-3-en-1-ylmethyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24926586
6-[(2-ethylphenyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917737
6-[(5-methyl-1H-imidazol-4-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862601
6-[(2,6-difluorophenyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917297
2-methylsulfonyl-6-[(4-propylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135920110
6-[(4-bromothiophen-2-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861124
6-[(2,6-dimethoxyphenyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917337
6-[(3-bromo-4-pyridinyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946409
2-methylsulfonyl-6-[(1,3,5-trimethylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862441

Frequently Asked Questions

What is the IUPAC name of 6-(cyclohex-3-en-1-ylmethyl)-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-(cyclohex-3-en-1-ylmethyl)-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135918834) is 6-(cyclohex-3-en-1-ylmethyl)-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-(cyclohex-3-en-1-ylmethyl)-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-(cyclohex-3-en-1-ylmethyl)-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CS(=O)(=O)c1nc2c(c(=O)[nH]1)CN(CC1CC=CCC1)CC2.
What is the InChIKey of 6-(cyclohex-3-en-1-ylmethyl)-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is AYQLPVYCHIWNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-22(20,21)15-16-13-7-8-18(10-12(13)14(19)17-15)9-11-5-3-2-4-6-11/h2-3,11H,4-10H2,1H3,(H,16,17,19).
What are the key properties of 6-(cyclohex-3-en-1-ylmethyl)-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-(cyclohex-3-en-1-ylmethyl)-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 323.42 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclohex-3-en-1-ylmethyl)-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135918834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).