1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-fluoro-6-methylpyrimidin-2-yl)urea

C13H9ClF4N4O — CID 135312538

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-fluoro-6-methylpyrimidin-2-yl)urea
SMILESCc1cc(F)nc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)n1
InChIInChI=1S/C13H9ClF4N4O/c1-6-4-10(15)21-11(19-6)22-12(23)20-7-2-3-9(14)8(5-7)13(16,17)18/h2-5H,1H3,(H2,19,20,21,22,23)
InChIKeyXBSDFXXJIXLITP-UHFFFAOYSA-N
MW348.69 g/mol
LogP4.24
Rot. Bonds2

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-fluoro-6-methylpyrimidin-2-yl)urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-fluoro-6-methylpyrimidin-2-yl)urea (PubChem CID 135312538) has the molecular formula C13H9ClF4N4O and a molecular weight of 348.69 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-fluoro-6-methylpyrimidin-2-yl)urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-fluoro-6-methylpyrimidin-2-yl)urea
PubChem CID135312538
Molecular FormulaC13H9ClF4N4O
Molecular Weight348.69 g/mol
Exact Mass348.04
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-fluoro-6-methylpyrimidin-2-yl)urea
SMILESCc1cc(F)nc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)n1
InChIInChI=1S/C13H9ClF4N4O/c1-6-4-10(15)21-11(19-6)22-12(23)20-7-2-3-9(14)8(5-7)13(16,17)18/h2-5H,1H3,(H2,19,20,21,22,23)
InChIKeyXBSDFXXJIXLITP-UHFFFAOYSA-N
XLogP4.24
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.69
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]urea
CID 19433222
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-methylphenyl)urea
CID 16654156
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,5-dihydroxyphenyl)urea
CID 108895420
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea
CID 122297610
1-(5-chloro-2-methylphenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 98000868
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]urea
CID 170149340
N-[4-chloro-3-(trifluoromethyl)phenyl]-2,4,6-trimethylpyrimidine-5-carboxamide
CID 110863765
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
CID 82134049
2-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide;ethane
CID 142867328
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)urea
CID 97455774
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-fluoro-4-hydroxyphenyl)urea
CID 53465158

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-fluoro-6-methylpyrimidin-2-yl)urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-fluoro-6-methylpyrimidin-2-yl)urea (CID 135312538) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-fluoro-6-methylpyrimidin-2-yl)urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-fluoro-6-methylpyrimidin-2-yl)urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-fluoro-6-methylpyrimidin-2-yl)urea is Cc1cc(F)nc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)n1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-fluoro-6-methylpyrimidin-2-yl)urea?
The InChIKey is XBSDFXXJIXLITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF4N4O/c1-6-4-10(15)21-11(19-6)22-12(23)20-7-2-3-9(14)8(5-7)13(16,17)18/h2-5H,1H3,(H2,19,20,21,22,23).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-fluoro-6-methylpyrimidin-2-yl)urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-fluoro-6-methylpyrimidin-2-yl)urea has a molecular weight of 348.69 g/mol, XLogP of 4.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-fluoro-6-methylpyrimidin-2-yl)urea is sourced from PubChem (CID 135312538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).