2-[(4-fluorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one

C14H14FN3OS — CID 137011436

IUPAC2-[(4-fluorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(CSc2ccc(F)cc2)nc2c1CCNC2
InChIInChI=1S/C14H14FN3OS/c15-9-1-3-10(4-2-9)20-8-13-17-12-7-16-6-5-11(12)14(19)18-13/h1-4,16H,5-8H2,(H,17,18,19)
InChIKeyLCLYVTAHKXLOOT-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.85
Rot. Bonds3

About 2-[(4-fluorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one

2-[(4-fluorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 137011436) has the molecular formula C14H14FN3OS and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID137011436
Molecular FormulaC14H14FN3OS
Molecular Weight291.35 g/mol
Exact Mass291.08
IUPAC Name2-[(4-fluorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(CSc2ccc(F)cc2)nc2c1CCNC2
InChIInChI=1S/C14H14FN3OS/c15-9-1-3-10(4-2-9)20-8-13-17-12-7-16-6-5-11(12)14(19)18-13/h1-4,16H,5-8H2,(H,17,18,19)
InChIKeyLCLYVTAHKXLOOT-UHFFFAOYSA-N
XLogP1.85
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[(4-fluorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one (CID 137011436) is 2-[(4-fluorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-fluorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-fluorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(CSc2ccc(F)cc2)nc2c1CCNC2.
What is the InChIKey of 2-[(4-fluorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is LCLYVTAHKXLOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3OS/c15-9-1-3-10(4-2-9)20-8-13-17-12-7-16-6-5-11(12)14(19)18-13/h1-4,16H,5-8H2,(H,17,18,19).
What are the key properties of 2-[(4-fluorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one?
2-[(4-fluorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 291.35 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 137011436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).