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

C13H13ClFN5O5S — CID 19377403

IUPAC1-(4-chloro-6-methoxypyrimidin-2-yl)-3-[[3-(2-fluoro-1-hydroxyethyl)-2-pyridinyl]sulfonyl]urea
SMILESCOc1cc(Cl)nc(NC(=O)NS(=O)(=O)c2ncccc2C(O)CF)n1
InChIInChI=1S/C13H13ClFN5O5S/c1-25-10-5-9(14)17-12(18-10)19-13(22)20-26(23,24)11-7(8(21)6-15)3-2-4-16-11/h2-5,8,21H,6H2,1H3,(H2,17,18,19,20,22)
InChIKeyRKDWUGIBRUEWEE-UHFFFAOYSA-N
MW405.80 g/mol
LogP1.05
Rot. Bonds6

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

1-(4-chloro-6-methoxypyrimidin-2-yl)-3-[[3-(2-fluoro-1-hydroxyethyl)-2-pyridinyl]sulfonyl]urea (PubChem CID 19377403) has the molecular formula C13H13ClFN5O5S and a molecular weight of 405.80 g/mol. Its IUPAC name is 1-(4-chloro-6-methoxypyrimidin-2-yl)-3-[[3-(2-fluoro-1-hydroxyethyl)-2-pyridinyl]sulfonyl]urea.

Molecular Properties

Compound Name1-(4-chloro-6-methoxypyrimidin-2-yl)-3-[[3-(2-fluoro-1-hydroxyethyl)-2-pyridinyl]sulfonyl]urea
PubChem CID19377403
Molecular FormulaC13H13ClFN5O5S
Molecular Weight405.80 g/mol
Exact Mass405.03
IUPAC Name1-(4-chloro-6-methoxypyrimidin-2-yl)-3-[[3-(2-fluoro-1-hydroxyethyl)-2-pyridinyl]sulfonyl]urea
SMILESCOc1cc(Cl)nc(NC(=O)NS(=O)(=O)c2ncccc2C(O)CF)n1
InChIInChI=1S/C13H13ClFN5O5S/c1-25-10-5-9(14)17-12(18-10)19-13(22)20-26(23,24)11-7(8(21)6-15)3-2-4-16-11/h2-5,8,21H,6H2,1H3,(H2,17,18,19,20,22)
InChIKeyRKDWUGIBRUEWEE-UHFFFAOYSA-N
XLogP1.05
TPSA143.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.80
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-(4-chloro-6-methoxypyrimidin-2-yl)-3-[[3-(2-fluoro-1-hydroxyethyl)-2-pyridinyl]sulfonyl]urea with MolForge

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Related Compounds

1-(4,6-dimethylpyrimidin-2-yl)-3-[[3-(2-fluoro-1-hydroxyethyl)-2-pyridinyl]sulfonyl]urea
CID 19377400
1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(2-fluoro-1-hydroxyethyl)phenyl]sulfonylurea
CID 18934187
2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]pyridine-3-carboxylic acid
CID 19390517
1-[[2-(2-fluoro-1-hydroxyethyl)-3-pyridinyl]sulfonyl]-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
CID 19377379
1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-(2,2,2-trifluoroethyl)-2-pyridinyl]sulfonyl]urea
CID 22118239
1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-[ethyl(methylsulfonyl)amino]-2-pyridinyl]sulfonyl]urea
CID 19977699
1-[2-(2,2-difluoro-1-hydroxyethyl)phenyl]sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea
CID 18934189
2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide
CID 67617129
1-[(2-chloro-3-pyridinyl)sulfonyl]-3-[4-(difluoromethoxy)-6-methoxypyrimidin-2-yl]urea
CID 88620758
1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-[(1S,2R)-2-fluoro-1-hydroxypropyl]phenyl]sulfonylurea
CID 101077371
2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 19418320
2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-6-methoxypyridine-3-carboxylic acid
CID 21273967

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-6-methoxypyrimidin-2-yl)-3-[[3-(2-fluoro-1-hydroxyethyl)-2-pyridinyl]sulfonyl]urea?
The IUPAC name of 1-(4-chloro-6-methoxypyrimidin-2-yl)-3-[[3-(2-fluoro-1-hydroxyethyl)-2-pyridinyl]sulfonyl]urea (CID 19377403) is 1-(4-chloro-6-methoxypyrimidin-2-yl)-3-[[3-(2-fluoro-1-hydroxyethyl)-2-pyridinyl]sulfonyl]urea.
What is the SMILES notation for 1-(4-chloro-6-methoxypyrimidin-2-yl)-3-[[3-(2-fluoro-1-hydroxyethyl)-2-pyridinyl]sulfonyl]urea?
The canonical SMILES for 1-(4-chloro-6-methoxypyrimidin-2-yl)-3-[[3-(2-fluoro-1-hydroxyethyl)-2-pyridinyl]sulfonyl]urea is COc1cc(Cl)nc(NC(=O)NS(=O)(=O)c2ncccc2C(O)CF)n1.
What is the InChIKey of 1-(4-chloro-6-methoxypyrimidin-2-yl)-3-[[3-(2-fluoro-1-hydroxyethyl)-2-pyridinyl]sulfonyl]urea?
The InChIKey is RKDWUGIBRUEWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN5O5S/c1-25-10-5-9(14)17-12(18-10)19-13(22)20-26(23,24)11-7(8(21)6-15)3-2-4-16-11/h2-5,8,21H,6H2,1H3,(H2,17,18,19,20,22).
What are the key properties of 1-(4-chloro-6-methoxypyrimidin-2-yl)-3-[[3-(2-fluoro-1-hydroxyethyl)-2-pyridinyl]sulfonyl]urea?
1-(4-chloro-6-methoxypyrimidin-2-yl)-3-[[3-(2-fluoro-1-hydroxyethyl)-2-pyridinyl]sulfonyl]urea has a molecular weight of 405.80 g/mol, XLogP of 1.05, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-6-methoxypyrimidin-2-yl)-3-[[3-(2-fluoro-1-hydroxyethyl)-2-pyridinyl]sulfonyl]urea is sourced from PubChem (CID 19377403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).