1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea

C16H17F3N4O5S — CID 23035912

IUPAC1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ccccc2CCC(F)(F)F)n1
InChIInChI=1S/C16H17F3N4O5S/c1-27-12-9-13(28-2)21-14(20-12)22-15(24)23-29(25,26)11-6-4-3-5-10(11)7-8-16(17,18)19/h3-6,9H,7-8H2,1-2H3,(H2,20,21,22,23,24)
InChIKeyPKYHQTFCBHOUGA-UHFFFAOYSA-N
MW434.40 g/mol
LogP2.50
Rot. Bonds7

About 1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea

1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea (PubChem CID 23035912) has the molecular formula C16H17F3N4O5S and a molecular weight of 434.40 g/mol. Its IUPAC name is 1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea.

Molecular Properties

Compound Name1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea
PubChem CID23035912
Molecular FormulaC16H17F3N4O5S
Molecular Weight434.40 g/mol
Exact Mass434.09
IUPAC Name1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ccccc2CCC(F)(F)F)n1
InChIInChI=1S/C16H17F3N4O5S/c1-27-12-9-13(28-2)21-14(20-12)22-15(24)23-29(25,26)11-6-4-3-5-10(11)7-8-16(17,18)19/h3-6,9H,7-8H2,1-2H3,(H2,20,21,22,23,24)
InChIKeyPKYHQTFCBHOUGA-UHFFFAOYSA-N
XLogP2.50
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea with MolForge

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Related Compounds

Primisulfuron-methyl
CID 101525
1-(4,6-Dimethoxypyrimidin-2-yl)-3-[4-(trifluoromethoxy)phenyl]sulfonylurea
CID 1262951
N-Cyclopropylmethyl-4-(4,6-dimethoxy-pyrimidin-2-ylamino)-2-trifluoromethyl-benzenesulfonamide
CID 24948181
4''-Isobutyl-biphenyl-2-sulfonic acid (4,6-dimethoxy-pyrimidin-2-yl)-amide
CID 10526510
Methyl 2-[[4,6-bis(fluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate
CID 508376
1-(4,6-Dimethoxypyrimidin-2-yl)-3-(4-fluorophenyl)sulfonylurea
CID 3610454
2,4-Dimethoxy-6-(4-((3-(trifluoromethyl)phenyl)sulfonyl)piperazin-1-yl)pyrimidine
CID 42154902
N-(6-methoxypyrimidin-4-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 71795763
4-(difluoromethyl)-N-(2,6-dimethoxypyrimidin-4-yl)-N-methylbenzenesulfonamide
CID 124201585
1-[4-(Difluoromethoxy)-6-methylpyrimidin-2-yl]-3-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylurea
CID 139185383
4,6-Dimethoxy-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pyrimidine
CID 4383510
4,6-Dimethoxy-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine
CID 5179124

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea?
The IUPAC name of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea (CID 23035912) is 1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea.
What is the SMILES notation for 1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea?
The canonical SMILES for 1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea is COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ccccc2CCC(F)(F)F)n1.
What is the InChIKey of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea?
The InChIKey is PKYHQTFCBHOUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O5S/c1-27-12-9-13(28-2)21-14(20-12)22-15(24)23-29(25,26)11-6-4-3-5-10(11)7-8-16(17,18)19/h3-6,9H,7-8H2,1-2H3,(H2,20,21,22,23,24).
What are the key properties of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea?
1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea has a molecular weight of 434.40 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea is sourced from PubChem (CID 23035912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).