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

C14H13FN4OS — CID 166825028

IUPAC1-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]-1,3-diazinan-4-one
SMILESO=C1CCN(c2cnc(Sc3cccc(F)c3)nc2)CN1
InChIInChI=1S/C14H13FN4OS/c15-10-2-1-3-12(6-10)21-14-16-7-11(8-17-14)19-5-4-13(20)18-9-19/h1-3,6-8H,4-5,9H2,(H,18,20)
InChIKeyIPOFSWJWYXHSHM-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.05
Rot. Bonds3

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

1-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]-1,3-diazinan-4-one (PubChem CID 166825028) has the molecular formula C14H13FN4OS and a molecular weight of 304.35 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]-1,3-diazinan-4-one.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]-1,3-diazinan-4-one
PubChem CID166825028
Molecular FormulaC14H13FN4OS
Molecular Weight304.35 g/mol
Exact Mass304.08
IUPAC Name1-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]-1,3-diazinan-4-one
SMILESO=C1CCN(c2cnc(Sc3cccc(F)c3)nc2)CN1
InChIInChI=1S/C14H13FN4OS/c15-10-2-1-3-12(6-10)21-14-16-7-11(8-17-14)19-5-4-13(20)18-9-19/h1-3,6-8H,4-5,9H2,(H,18,20)
InChIKeyIPOFSWJWYXHSHM-UHFFFAOYSA-N
XLogP2.05
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-Fluorophenyl)sulfanyl-4-piperazin-1-ylpyrimidine;hydrochloride
CID 70691346
5-(2-Fluorophenyl)sulfanyl-2-piperazin-1-ylpyrimidine
CID 118022260
N-[4-[4-(3-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]-4,5-dihydro-1,3-thiazole-5-carboxamide
CID 141313509
5-Fluoro-2-(4-piperazin-1-ylphenyl)sulfanylpyrimidine
CID 141414246
1-[2-(3-Fluorophenyl)sulfanylpyrimidin-5-yl]-1,3-diazinane-2,4-dione
CID 147055537
1-[2-(3-Fluorophenyl)sulfanylpyrimidin-5-yl]-4-methylidene-1,3-diazinan-2-one
CID 159751910
1-[2-(3-Fluorophenyl)sulfanylpyrimidin-5-yl]-1,3-diazepane-2,4-dione
CID 166824959
2-(2,5-Difluorophenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 8405428
2-(2,4-Difluorophenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 8633328
2-(2-Fluorophenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 26623268
2-(4-Fluorophenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 26758097
2-(4-fluorophenyl)sulfanyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide
CID 39540021

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]-1,3-diazinan-4-one?
The IUPAC name of 1-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]-1,3-diazinan-4-one (CID 166825028) is 1-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]-1,3-diazinan-4-one.
What is the SMILES notation for 1-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]-1,3-diazinan-4-one?
The canonical SMILES for 1-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]-1,3-diazinan-4-one is O=C1CCN(c2cnc(Sc3cccc(F)c3)nc2)CN1.
What is the InChIKey of 1-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]-1,3-diazinan-4-one?
The InChIKey is IPOFSWJWYXHSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4OS/c15-10-2-1-3-12(6-10)21-14-16-7-11(8-17-14)19-5-4-13(20)18-9-19/h1-3,6-8H,4-5,9H2,(H,18,20).
What are the key properties of 1-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]-1,3-diazinan-4-one?
1-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]-1,3-diazinan-4-one has a molecular weight of 304.35 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]-1,3-diazinan-4-one is sourced from PubChem (CID 166825028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).