1-(4,6-dimethylpyrimidin-2-yl)-1-[[3-(2-fluoro-1-hydroxyethyl)-2-pyridinyl]sulfonyl]urea

C14H16FN5O4S — CID 70098046

IUPAC1-(4,6-dimethylpyrimidin-2-yl)-1-[[3-(2-fluoro-1-hydroxyethyl)-2-pyridinyl]sulfonyl]urea
SMILESCc1cc(C)nc(N(C(N)=O)S(=O)(=O)c2ncccc2C(O)CF)n1
InChIInChI=1S/C14H16FN5O4S/c1-8-6-9(2)19-14(18-8)20(13(16)22)25(23,24)12-10(11(21)7-15)4-3-5-17-12/h3-6,11,21H,7H2,1-2H3,(H2,16,22)
InChIKeyFCXMPAPRHIATTD-UHFFFAOYSA-N
MW369.38 g/mol
LogP0.77
Rot. Bonds5

About 1-(4,6-dimethylpyrimidin-2-yl)-1-[[3-(2-fluoro-1-hydroxyethyl)-2-pyridinyl]sulfonyl]urea

1-(4,6-dimethylpyrimidin-2-yl)-1-[[3-(2-fluoro-1-hydroxyethyl)-2-pyridinyl]sulfonyl]urea (PubChem CID 70098046) has the molecular formula C14H16FN5O4S and a molecular weight of 369.38 g/mol. Its IUPAC name is 1-(4,6-dimethylpyrimidin-2-yl)-1-[[3-(2-fluoro-1-hydroxyethyl)-2-pyridinyl]sulfonyl]urea.

Molecular Properties

Compound Name1-(4,6-dimethylpyrimidin-2-yl)-1-[[3-(2-fluoro-1-hydroxyethyl)-2-pyridinyl]sulfonyl]urea
PubChem CID70098046
Molecular FormulaC14H16FN5O4S
Molecular Weight369.38 g/mol
Exact Mass369.09
IUPAC Name1-(4,6-dimethylpyrimidin-2-yl)-1-[[3-(2-fluoro-1-hydroxyethyl)-2-pyridinyl]sulfonyl]urea
SMILESCc1cc(C)nc(N(C(N)=O)S(=O)(=O)c2ncccc2C(O)CF)n1
InChIInChI=1S/C14H16FN5O4S/c1-8-6-9(2)19-14(18-8)20(13(16)22)25(23,24)12-10(11(21)7-15)4-3-5-17-12/h3-6,11,21H,7H2,1-2H3,(H2,16,22)
InChIKeyFCXMPAPRHIATTD-UHFFFAOYSA-N
XLogP0.77
TPSA139.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-1-[[3-(2-fluoro-1-hydroxyethyl)-2-pyridinyl]sulfonyl]urea?
The IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-1-[[3-(2-fluoro-1-hydroxyethyl)-2-pyridinyl]sulfonyl]urea (CID 70098046) is 1-(4,6-dimethylpyrimidin-2-yl)-1-[[3-(2-fluoro-1-hydroxyethyl)-2-pyridinyl]sulfonyl]urea.
What is the SMILES notation for 1-(4,6-dimethylpyrimidin-2-yl)-1-[[3-(2-fluoro-1-hydroxyethyl)-2-pyridinyl]sulfonyl]urea?
The canonical SMILES for 1-(4,6-dimethylpyrimidin-2-yl)-1-[[3-(2-fluoro-1-hydroxyethyl)-2-pyridinyl]sulfonyl]urea is Cc1cc(C)nc(N(C(N)=O)S(=O)(=O)c2ncccc2C(O)CF)n1.
What is the InChIKey of 1-(4,6-dimethylpyrimidin-2-yl)-1-[[3-(2-fluoro-1-hydroxyethyl)-2-pyridinyl]sulfonyl]urea?
The InChIKey is FCXMPAPRHIATTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN5O4S/c1-8-6-9(2)19-14(18-8)20(13(16)22)25(23,24)12-10(11(21)7-15)4-3-5-17-12/h3-6,11,21H,7H2,1-2H3,(H2,16,22).
What are the key properties of 1-(4,6-dimethylpyrimidin-2-yl)-1-[[3-(2-fluoro-1-hydroxyethyl)-2-pyridinyl]sulfonyl]urea?
1-(4,6-dimethylpyrimidin-2-yl)-1-[[3-(2-fluoro-1-hydroxyethyl)-2-pyridinyl]sulfonyl]urea has a molecular weight of 369.38 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethylpyrimidin-2-yl)-1-[[3-(2-fluoro-1-hydroxyethyl)-2-pyridinyl]sulfonyl]urea is sourced from PubChem (CID 70098046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).