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

C18H25N3OS — CID 135860813

IUPAC2-methylsulfanyl-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(SC)[nH]c(=O)c3C2)CC1
InChIInChI=1S/C18H25N3OS/c1-12(2)14-6-4-13(5-7-14)10-21-9-8-16-15(11-21)17(22)20-18(19-16)23-3/h4,14H,1,5-11H2,2-3H3,(H,19,20,22)
InChIKeyJACKOURCYHLTFJ-UHFFFAOYSA-N
MW331.49 g/mol
LogP3.15
Rot. Bonds4

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

2-methylsulfanyl-6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135860813) has the molecular formula C18H25N3OS and a molecular weight of 331.49 g/mol. Its IUPAC name is 2-methylsulfanyl-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-methylsulfanyl-6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135860813
Molecular FormulaC18H25N3OS
Molecular Weight331.49 g/mol
Exact Mass331.17
IUPAC Name2-methylsulfanyl-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(SC)[nH]c(=O)c3C2)CC1
InChIInChI=1S/C18H25N3OS/c1-12(2)14-6-4-13(5-7-14)10-21-9-8-16-15(11-21)17(22)20-18(19-16)23-3/h4,14H,1,5-11H2,2-3H3,(H,19,20,22)
InChIKeyJACKOURCYHLTFJ-UHFFFAOYSA-N
XLogP3.15
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-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-methylsulfanyl-6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135860813) is 2-methylsulfanyl-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-methylsulfanyl-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-methylsulfanyl-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(SC)[nH]c(=O)c3C2)CC1.
What is the InChIKey of 2-methylsulfanyl-6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is JACKOURCYHLTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-12(2)14-6-4-13(5-7-14)10-21-9-8-16-15(11-21)17(22)20-18(19-16)23-3/h4,14H,1,5-11H2,2-3H3,(H,19,20,22).
What are the key properties of 2-methylsulfanyl-6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-methylsulfanyl-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 331.49 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-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 135860813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).