1-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]-1,3-diazinane-2,4-dione

C14H11FN4O2S — CID 147055537

IUPAC1-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]-1,3-diazinane-2,4-dione
SMILESO=C1CCN(c2cnc(Sc3cccc(F)c3)nc2)C(=O)N1
InChIInChI=1S/C14H11FN4O2S/c15-9-2-1-3-11(6-9)22-13-16-7-10(8-17-13)19-5-4-12(20)18-14(19)21/h1-3,6-8H,4-5H2,(H,18,20,21)
InChIKeyBCDSSAQPXSOXOX-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.21
Rot. Bonds3

About 1-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]-1,3-diazinane-2,4-dione

1-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]-1,3-diazinane-2,4-dione (PubChem CID 147055537) has the molecular formula C14H11FN4O2S and a molecular weight of 318.33 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]-1,3-diazinane-2,4-dione
PubChem CID147055537
Molecular FormulaC14H11FN4O2S
Molecular Weight318.33 g/mol
Exact Mass318.06
IUPAC Name1-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]-1,3-diazinane-2,4-dione
SMILESO=C1CCN(c2cnc(Sc3cccc(F)c3)nc2)C(=O)N1
InChIInChI=1S/C14H11FN4O2S/c15-9-2-1-3-11(6-9)22-13-16-7-10(8-17-13)19-5-4-12(20)18-14(19)21/h1-3,6-8H,4-5H2,(H,18,20,21)
InChIKeyBCDSSAQPXSOXOX-UHFFFAOYSA-N
XLogP2.21
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]-1,3-diazinane-2,4-dione (CID 147055537) is 1-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]-1,3-diazinane-2,4-dione is O=C1CCN(c2cnc(Sc3cccc(F)c3)nc2)C(=O)N1.
What is the InChIKey of 1-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]-1,3-diazinane-2,4-dione?
The InChIKey is BCDSSAQPXSOXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN4O2S/c15-9-2-1-3-11(6-9)22-13-16-7-10(8-17-13)19-5-4-12(20)18-14(19)21/h1-3,6-8H,4-5H2,(H,18,20,21).
What are the key properties of 1-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]-1,3-diazinane-2,4-dione?
1-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]-1,3-diazinane-2,4-dione has a molecular weight of 318.33 g/mol, XLogP of 2.21, 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-diazinane-2,4-dione is sourced from PubChem (CID 147055537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).