1-(4-methoxy-6-oxo-1H-pyrimidin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea

C12H10F3N5O5S — CID 139594374

IUPAC1-(4-methoxy-6-oxo-1H-pyrimidin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea
SMILESCOc1cc(=O)[nH]c(NC(=O)NS(=O)(=O)c2ncccc2C(F)(F)F)n1
InChIInChI=1S/C12H10F3N5O5S/c1-25-8-5-7(21)17-10(18-8)19-11(22)20-26(23,24)9-6(12(13,14)15)3-2-4-16-9/h2-5H,1H3,(H3,17,18,19,20,21,22)
InChIKeyBMXUAZSPKJIZRF-UHFFFAOYSA-N
MW393.30 g/mol
LogP0.70
Rot. Bonds4

About 1-(4-methoxy-6-oxo-1H-pyrimidin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea

1-(4-methoxy-6-oxo-1H-pyrimidin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea (PubChem CID 139594374) has the molecular formula C12H10F3N5O5S and a molecular weight of 393.30 g/mol. Its IUPAC name is 1-(4-methoxy-6-oxo-1H-pyrimidin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea.

Molecular Properties

Compound Name1-(4-methoxy-6-oxo-1H-pyrimidin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea
PubChem CID139594374
Molecular FormulaC12H10F3N5O5S
Molecular Weight393.30 g/mol
Exact Mass393.04
IUPAC Name1-(4-methoxy-6-oxo-1H-pyrimidin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea
SMILESCOc1cc(=O)[nH]c(NC(=O)NS(=O)(=O)c2ncccc2C(F)(F)F)n1
InChIInChI=1S/C12H10F3N5O5S/c1-25-8-5-7(21)17-10(18-8)19-11(22)20-26(23,24)9-6(12(13,14)15)3-2-4-16-9/h2-5H,1H3,(H3,17,18,19,20,21,22)
InChIKeyBMXUAZSPKJIZRF-UHFFFAOYSA-N
XLogP0.70
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.30
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-6-oxo-1H-pyrimidin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea?
The IUPAC name of 1-(4-methoxy-6-oxo-1H-pyrimidin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea (CID 139594374) is 1-(4-methoxy-6-oxo-1H-pyrimidin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea.
What is the SMILES notation for 1-(4-methoxy-6-oxo-1H-pyrimidin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea?
The canonical SMILES for 1-(4-methoxy-6-oxo-1H-pyrimidin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea is COc1cc(=O)[nH]c(NC(=O)NS(=O)(=O)c2ncccc2C(F)(F)F)n1.
What is the InChIKey of 1-(4-methoxy-6-oxo-1H-pyrimidin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea?
The InChIKey is BMXUAZSPKJIZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N5O5S/c1-25-8-5-7(21)17-10(18-8)19-11(22)20-26(23,24)9-6(12(13,14)15)3-2-4-16-9/h2-5H,1H3,(H3,17,18,19,20,21,22).
What are the key properties of 1-(4-methoxy-6-oxo-1H-pyrimidin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea?
1-(4-methoxy-6-oxo-1H-pyrimidin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea has a molecular weight of 393.30 g/mol, XLogP of 0.70, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-6-oxo-1H-pyrimidin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea is sourced from PubChem (CID 139594374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).