1-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]-4-methylidene-1,3-diazinan-2-one

C15H13FN4OS — CID 159751910

IUPAC1-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]-4-methylidene-1,3-diazinan-2-one
SMILESC=C1CCN(c2cnc(Sc3cccc(F)c3)nc2)C(=O)N1
InChIInChI=1S/C15H13FN4OS/c1-10-5-6-20(15(21)19-10)12-8-17-14(18-9-12)22-13-4-2-3-11(16)7-13/h2-4,7-9H,1,5-6H2,(H,19,21)
InChIKeyNDTHIHUKOOHQDB-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.20
Rot. Bonds3

About 1-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]-4-methylidene-1,3-diazinan-2-one

1-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]-4-methylidene-1,3-diazinan-2-one (PubChem CID 159751910) has the molecular formula C15H13FN4OS and a molecular weight of 316.36 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]-4-methylidene-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]-4-methylidene-1,3-diazinan-2-one
PubChem CID159751910
Molecular FormulaC15H13FN4OS
Molecular Weight316.36 g/mol
Exact Mass316.08
IUPAC Name1-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]-4-methylidene-1,3-diazinan-2-one
SMILESC=C1CCN(c2cnc(Sc3cccc(F)c3)nc2)C(=O)N1
InChIInChI=1S/C15H13FN4OS/c1-10-5-6-20(15(21)19-10)12-8-17-14(18-9-12)22-13-4-2-3-11(16)7-13/h2-4,7-9H,1,5-6H2,(H,19,21)
InChIKeyNDTHIHUKOOHQDB-UHFFFAOYSA-N
XLogP3.20
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]-4-methylidene-1,3-diazinan-2-one?
The IUPAC name of 1-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]-4-methylidene-1,3-diazinan-2-one (CID 159751910) is 1-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]-4-methylidene-1,3-diazinan-2-one.
What is the SMILES notation for 1-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]-4-methylidene-1,3-diazinan-2-one?
The canonical SMILES for 1-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]-4-methylidene-1,3-diazinan-2-one is C=C1CCN(c2cnc(Sc3cccc(F)c3)nc2)C(=O)N1.
What is the InChIKey of 1-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]-4-methylidene-1,3-diazinan-2-one?
The InChIKey is NDTHIHUKOOHQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4OS/c1-10-5-6-20(15(21)19-10)12-8-17-14(18-9-12)22-13-4-2-3-11(16)7-13/h2-4,7-9H,1,5-6H2,(H,19,21).
What are the key properties of 1-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]-4-methylidene-1,3-diazinan-2-one?
1-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]-4-methylidene-1,3-diazinan-2-one has a molecular weight of 316.36 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]-4-methylidene-1,3-diazinan-2-one is sourced from PubChem (CID 159751910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).