2-[(3,4-difluorophenyl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one

C16H12F2N2OS — CID 7737072

IUPAC2-[(3,4-difluorophenyl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(CSc3ccc(F)c(F)c3)cc(=O)n2c1
InChIInChI=1S/C16H12F2N2OS/c1-10-2-5-15-19-11(6-16(21)20(15)8-10)9-22-12-3-4-13(17)14(18)7-12/h2-8H,9H2,1H3
InChIKeyBVIZHKZJYDWSJQ-UHFFFAOYSA-N
MW318.35 g/mol
LogP3.57
Rot. Bonds3

About 2-[(3,4-difluorophenyl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one

2-[(3,4-difluorophenyl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 7737072) has the molecular formula C16H12F2N2OS and a molecular weight of 318.35 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3,4-difluorophenyl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID7737072
Molecular FormulaC16H12F2N2OS
Molecular Weight318.35 g/mol
Exact Mass318.06
IUPAC Name2-[(3,4-difluorophenyl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(CSc3ccc(F)c(F)c3)cc(=O)n2c1
InChIInChI=1S/C16H12F2N2OS/c1-10-2-5-15-19-11(6-16(21)20(15)8-10)9-22-12-3-4-13(17)14(18)7-12/h2-8H,9H2,1H3
InChIKeyBVIZHKZJYDWSJQ-UHFFFAOYSA-N
XLogP3.57
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenyl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[(3,4-difluorophenyl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one (CID 7737072) is 2-[(3,4-difluorophenyl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[(3,4-difluorophenyl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[(3,4-difluorophenyl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one is Cc1ccc2nc(CSc3ccc(F)c(F)c3)cc(=O)n2c1.
What is the InChIKey of 2-[(3,4-difluorophenyl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is BVIZHKZJYDWSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N2OS/c1-10-2-5-15-19-11(6-16(21)20(15)8-10)9-22-12-3-4-13(17)14(18)7-12/h2-8H,9H2,1H3.
What are the key properties of 2-[(3,4-difluorophenyl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
2-[(3,4-difluorophenyl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 318.35 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluorophenyl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 7737072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).