6-[(3-fluoro-4-pyridinyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C14H15FN4OS — CID 135947098

IUPAC6-[(3-fluoro-4-pyridinyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCSc1nc2c(c(=O)[nH]1)CN(Cc1ccncc1F)CC2
InChIInChI=1S/C14H15FN4OS/c1-21-14-17-12-3-5-19(8-10(12)13(20)18-14)7-9-2-4-16-6-11(9)15/h2,4,6H,3,5,7-8H2,1H3,(H,17,18,20)
InChIKeyQOOXZRVZSLJOPP-UHFFFAOYSA-N
MW306.37 g/mol
LogP1.58
Rot. Bonds3

About 6-[(3-fluoro-4-pyridinyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(3-fluoro-4-pyridinyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135947098) has the molecular formula C14H15FN4OS and a molecular weight of 306.37 g/mol. Its IUPAC name is 6-[(3-fluoro-4-pyridinyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3-fluoro-4-pyridinyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135947098
Molecular FormulaC14H15FN4OS
Molecular Weight306.37 g/mol
Exact Mass306.10
IUPAC Name6-[(3-fluoro-4-pyridinyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCSc1nc2c(c(=O)[nH]1)CN(Cc1ccncc1F)CC2
InChIInChI=1S/C14H15FN4OS/c1-21-14-17-12-3-5-19(8-10(12)13(20)18-14)7-9-2-4-16-6-11(9)15/h2,4,6H,3,5,7-8H2,1H3,(H,17,18,20)
InChIKeyQOOXZRVZSLJOPP-UHFFFAOYSA-N
XLogP1.58
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[(3-fluoro-4-pyridinyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-(4-aminophenyl)-6-[(3-fluoro-4-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947113
2-methylsulfanyl-6-(quinolin-4-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861293
6-[(3,4-difluorophenyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918304
6-[(2,4-dimethylphenyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917046
2-methylsulfanyl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135920159
6-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946458
6-[(6-methyl-1H-indol-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861690
6-[(2-fluoro-6-methoxyphenyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917906
6-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943538
6-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943020
6-(1,3-benzoxazol-2-ylmethyl)-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944778
6-[[6-(dimethylamino)-3-pyridinyl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947851

Frequently Asked Questions

What is the IUPAC name of 6-[(3-fluoro-4-pyridinyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(3-fluoro-4-pyridinyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135947098) is 6-[(3-fluoro-4-pyridinyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(3-fluoro-4-pyridinyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(3-fluoro-4-pyridinyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CSc1nc2c(c(=O)[nH]1)CN(Cc1ccncc1F)CC2.
What is the InChIKey of 6-[(3-fluoro-4-pyridinyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is QOOXZRVZSLJOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4OS/c1-21-14-17-12-3-5-19(8-10(12)13(20)18-14)7-9-2-4-16-6-11(9)15/h2,4,6H,3,5,7-8H2,1H3,(H,17,18,20).
What are the key properties of 6-[(3-fluoro-4-pyridinyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(3-fluoro-4-pyridinyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 306.37 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-fluoro-4-pyridinyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135947098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).