4-(phenylsulfanylmethyl)-2-pyridin-4-yl-1H-pyrimidin-6-one

C16H13N3OS — CID 135426523

IUPAC4-(phenylsulfanylmethyl)-2-pyridin-4-yl-1H-pyrimidin-6-one
SMILESO=c1cc(CSc2ccccc2)nc(-c2ccncc2)[nH]1
InChIInChI=1S/C16H13N3OS/c20-15-10-13(11-21-14-4-2-1-3-5-14)18-16(19-15)12-6-8-17-9-7-12/h1-10H,11H2,(H,18,19,20)
InChIKeySSGXGGUYJQTXOV-UHFFFAOYSA-N
MW295.37 g/mol
LogP3.12
Rot. Bonds4

About 4-(phenylsulfanylmethyl)-2-pyridin-4-yl-1H-pyrimidin-6-one

4-(phenylsulfanylmethyl)-2-pyridin-4-yl-1H-pyrimidin-6-one (PubChem CID 135426523) has the molecular formula C16H13N3OS and a molecular weight of 295.37 g/mol. Its IUPAC name is 4-(phenylsulfanylmethyl)-2-pyridin-4-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(phenylsulfanylmethyl)-2-pyridin-4-yl-1H-pyrimidin-6-one
PubChem CID135426523
Molecular FormulaC16H13N3OS
Molecular Weight295.37 g/mol
Exact Mass295.08
IUPAC Name4-(phenylsulfanylmethyl)-2-pyridin-4-yl-1H-pyrimidin-6-one
SMILESO=c1cc(CSc2ccccc2)nc(-c2ccncc2)[nH]1
InChIInChI=1S/C16H13N3OS/c20-15-10-13(11-21-14-4-2-1-3-5-14)18-16(19-15)12-6-8-17-9-7-12/h1-10H,11H2,(H,18,19,20)
InChIKeySSGXGGUYJQTXOV-UHFFFAOYSA-N
XLogP3.12
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(phenylsulfanylmethyl)-2-pyridin-4-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-(phenylsulfanylmethyl)-2-pyridin-4-yl-1H-pyrimidin-6-one (CID 135426523) is 4-(phenylsulfanylmethyl)-2-pyridin-4-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(phenylsulfanylmethyl)-2-pyridin-4-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(phenylsulfanylmethyl)-2-pyridin-4-yl-1H-pyrimidin-6-one is O=c1cc(CSc2ccccc2)nc(-c2ccncc2)[nH]1.
What is the InChIKey of 4-(phenylsulfanylmethyl)-2-pyridin-4-yl-1H-pyrimidin-6-one?
The InChIKey is SSGXGGUYJQTXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3OS/c20-15-10-13(11-21-14-4-2-1-3-5-14)18-16(19-15)12-6-8-17-9-7-12/h1-10H,11H2,(H,18,19,20).
What are the key properties of 4-(phenylsulfanylmethyl)-2-pyridin-4-yl-1H-pyrimidin-6-one?
4-(phenylsulfanylmethyl)-2-pyridin-4-yl-1H-pyrimidin-6-one has a molecular weight of 295.37 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(phenylsulfanylmethyl)-2-pyridin-4-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 135426523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).