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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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).