1-[2-(2,6-difluorophenyl)sulfanyl-4-methoxypyrimidin-5-yl]-1,3-diazinane-2,4-dione

C15H12F2N4O3S — CID 155196050

IUPAC1-[2-(2,6-difluorophenyl)sulfanyl-4-methoxypyrimidin-5-yl]-1,3-diazinane-2,4-dione
SMILESCOc1nc(Sc2c(F)cccc2F)ncc1N1CCC(=O)NC1=O
InChIInChI=1S/C15H12F2N4O3S/c1-24-13-10(21-6-5-11(22)19-15(21)23)7-18-14(20-13)25-12-8(16)3-2-4-9(12)17/h2-4,7H,5-6H2,1H3,(H,19,22,23)
InChIKeyYDFSWBUNWLITCC-UHFFFAOYSA-N
MW366.35 g/mol
LogP2.36
Rot. Bonds4

About 1-[2-(2,6-difluorophenyl)sulfanyl-4-methoxypyrimidin-5-yl]-1,3-diazinane-2,4-dione

1-[2-(2,6-difluorophenyl)sulfanyl-4-methoxypyrimidin-5-yl]-1,3-diazinane-2,4-dione (PubChem CID 155196050) has the molecular formula C15H12F2N4O3S and a molecular weight of 366.35 g/mol. Its IUPAC name is 1-[2-(2,6-difluorophenyl)sulfanyl-4-methoxypyrimidin-5-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[2-(2,6-difluorophenyl)sulfanyl-4-methoxypyrimidin-5-yl]-1,3-diazinane-2,4-dione
PubChem CID155196050
Molecular FormulaC15H12F2N4O3S
Molecular Weight366.35 g/mol
Exact Mass366.06
IUPAC Name1-[2-(2,6-difluorophenyl)sulfanyl-4-methoxypyrimidin-5-yl]-1,3-diazinane-2,4-dione
SMILESCOc1nc(Sc2c(F)cccc2F)ncc1N1CCC(=O)NC1=O
InChIInChI=1S/C15H12F2N4O3S/c1-24-13-10(21-6-5-11(22)19-15(21)23)7-18-14(20-13)25-12-8(16)3-2-4-9(12)17/h2-4,7H,5-6H2,1H3,(H,19,22,23)
InChIKeyYDFSWBUNWLITCC-UHFFFAOYSA-N
XLogP2.36
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-difluorophenyl)sulfanyl-4-methoxypyrimidin-5-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[2-(2,6-difluorophenyl)sulfanyl-4-methoxypyrimidin-5-yl]-1,3-diazinane-2,4-dione (CID 155196050) is 1-[2-(2,6-difluorophenyl)sulfanyl-4-methoxypyrimidin-5-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[2-(2,6-difluorophenyl)sulfanyl-4-methoxypyrimidin-5-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[2-(2,6-difluorophenyl)sulfanyl-4-methoxypyrimidin-5-yl]-1,3-diazinane-2,4-dione is COc1nc(Sc2c(F)cccc2F)ncc1N1CCC(=O)NC1=O.
What is the InChIKey of 1-[2-(2,6-difluorophenyl)sulfanyl-4-methoxypyrimidin-5-yl]-1,3-diazinane-2,4-dione?
The InChIKey is YDFSWBUNWLITCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N4O3S/c1-24-13-10(21-6-5-11(22)19-15(21)23)7-18-14(20-13)25-12-8(16)3-2-4-9(12)17/h2-4,7H,5-6H2,1H3,(H,19,22,23).
What are the key properties of 1-[2-(2,6-difluorophenyl)sulfanyl-4-methoxypyrimidin-5-yl]-1,3-diazinane-2,4-dione?
1-[2-(2,6-difluorophenyl)sulfanyl-4-methoxypyrimidin-5-yl]-1,3-diazinane-2,4-dione has a molecular weight of 366.35 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-difluorophenyl)sulfanyl-4-methoxypyrimidin-5-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 155196050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).