2-[3-[(4-fluorophenyl)methyl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]sulfanylacetonitrile

C16H11FN4OS — CID 46259887

IUPAC2-[3-[(4-fluorophenyl)methyl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]sulfanylacetonitrile
SMILESN#CCSc1nc2ncccc2c(=O)n1Cc1ccc(F)cc1
InChIInChI=1S/C16H11FN4OS/c17-12-5-3-11(4-6-12)10-21-15(22)13-2-1-8-19-14(13)20-16(21)23-9-7-18/h1-6,8H,9-10H2
InChIKeyQCFKRKLREKXQRS-UHFFFAOYSA-N
MW326.36 g/mol
LogP2.59
Rot. Bonds4

About 2-[3-[(4-fluorophenyl)methyl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]sulfanylacetonitrile

2-[3-[(4-fluorophenyl)methyl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]sulfanylacetonitrile (PubChem CID 46259887) has the molecular formula C16H11FN4OS and a molecular weight of 326.36 g/mol. Its IUPAC name is 2-[3-[(4-fluorophenyl)methyl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]sulfanylacetonitrile.

Molecular Properties

Compound Name2-[3-[(4-fluorophenyl)methyl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]sulfanylacetonitrile
PubChem CID46259887
Molecular FormulaC16H11FN4OS
Molecular Weight326.36 g/mol
Exact Mass326.06
IUPAC Name2-[3-[(4-fluorophenyl)methyl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]sulfanylacetonitrile
SMILESN#CCSc1nc2ncccc2c(=O)n1Cc1ccc(F)cc1
InChIInChI=1S/C16H11FN4OS/c17-12-5-3-11(4-6-12)10-21-15(22)13-2-1-8-19-14(13)20-16(21)23-9-7-18/h1-6,8H,9-10H2
InChIKeyQCFKRKLREKXQRS-UHFFFAOYSA-N
XLogP2.59
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[(4-fluorophenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]acetonitrile
CID 126457146
(2S)-N-(4-fluorophenyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]sulfanylbutanamide
CID 51468974
2-ethylsulfanyl-3-[(4-fluorophenyl)methyl]quinazolin-4-one
CID 2086040
2-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 20879157
2-[(4-fluorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)quinazolin-4-one
CID 51365215
N-(2-fluorophenyl)-2-[4-oxo-3-(pyridin-3-ylmethyl)pyrido[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 20879243
2-[(2,6-dichlorophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]quinazolin-4-one
CID 4587733
2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 2086713
2-(3-benzyl-4-oxo-6-piperidin-1-ylquinazolin-2-yl)sulfanylacetonitrile
CID 3244121
N-[(4-chlorophenyl)methyl]-2-(3-ethyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 17462773
ethyl 2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetate
CID 2618905
1-[(4-fluorophenyl)methyl]-3-methyl-2-methyliminopyrido[2,3-d]pyrimidin-4-one
CID 13425139

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-fluorophenyl)methyl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]sulfanylacetonitrile?
The IUPAC name of 2-[3-[(4-fluorophenyl)methyl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]sulfanylacetonitrile (CID 46259887) is 2-[3-[(4-fluorophenyl)methyl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]sulfanylacetonitrile.
What is the SMILES notation for 2-[3-[(4-fluorophenyl)methyl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]sulfanylacetonitrile?
The canonical SMILES for 2-[3-[(4-fluorophenyl)methyl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]sulfanylacetonitrile is N#CCSc1nc2ncccc2c(=O)n1Cc1ccc(F)cc1.
What is the InChIKey of 2-[3-[(4-fluorophenyl)methyl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]sulfanylacetonitrile?
The InChIKey is QCFKRKLREKXQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN4OS/c17-12-5-3-11(4-6-12)10-21-15(22)13-2-1-8-19-14(13)20-16(21)23-9-7-18/h1-6,8H,9-10H2.
What are the key properties of 2-[3-[(4-fluorophenyl)methyl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]sulfanylacetonitrile?
2-[3-[(4-fluorophenyl)methyl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]sulfanylacetonitrile has a molecular weight of 326.36 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-fluorophenyl)methyl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]sulfanylacetonitrile is sourced from PubChem (CID 46259887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).