1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-(trifluoromethyl)phenyl]urea

C14H13F3N4O3 — CID 3511124

IUPAC1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOc1cc(OC)nc(NC(=O)Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C14H13F3N4O3/c1-23-10-7-11(24-2)20-12(19-10)21-13(22)18-9-5-3-4-8(6-9)14(15,16)17/h3-7H,1-2H3,(H2,18,19,20,21,22)
InChIKeyOMGRQDVVMYEKLC-UHFFFAOYSA-N
MW342.28 g/mol
LogP3.16
Rot. Bonds4

About 1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-(trifluoromethyl)phenyl]urea

1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 3511124) has the molecular formula C14H13F3N4O3 and a molecular weight of 342.28 g/mol. Its IUPAC name is 1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID3511124
Molecular FormulaC14H13F3N4O3
Molecular Weight342.28 g/mol
Exact Mass342.09
IUPAC Name1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOc1cc(OC)nc(NC(=O)Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C14H13F3N4O3/c1-23-10-7-11(24-2)20-12(19-10)21-13(22)18-9-5-3-4-8(6-9)14(15,16)17/h3-7H,1-2H3,(H2,18,19,20,21,22)
InChIKeyOMGRQDVVMYEKLC-UHFFFAOYSA-N
XLogP3.16
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4,6-Dimethoxypyrimidin-2-yl)aniline
CID 2736211
4-(4,6-Dimethoxypyrimidin-2-yl)aniline
CID 2736212
1-(4,6-Dimethoxypyrimidin-2-yl)-3-(4-fluorophenyl)thiourea
CID 972330
1-(4,6-Dimethoxypyrimidin-2-yl)-3-phenethyl-guanidine
CID 3013271
N-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]-2,6-difluoro-benzamide
CID 15956667
1-(2-((2,6-Dimethoxypyrimidin-4-yl)amino)ethyl)-3-(3-fluoro-4-methylphenyl)urea
CID 42154285
4-(6-methoxy-2-methylpyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 42473546
1-(3-Fluoro-4-methylphenyl)-3-(4-((6-methoxy-2-methylpyrimidin-4-yl)amino)phenyl)urea
CID 42474572
1-(2,4-Dimethoxypyrimidin-5-yl)-3-(3-(trifluoromethyl)phenyl)urea
CID 76148030
4-Fluoro-6-methoxy-2-phenylaminopyrimidine
CID 612817
1-(4-Fluorophenyl)-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
CID 122174380
1-(2,4-Difluorophenyl)-3-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]urea
CID 4098176

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-(trifluoromethyl)phenyl]urea (CID 3511124) is 1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-(trifluoromethyl)phenyl]urea is COc1cc(OC)nc(NC(=O)Nc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is OMGRQDVVMYEKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O3/c1-23-10-7-11(24-2)20-12(19-10)21-13(22)18-9-5-3-4-8(6-9)14(15,16)17/h3-7H,1-2H3,(H2,18,19,20,21,22).
What are the key properties of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-(trifluoromethyl)phenyl]urea?
1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 342.28 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 3511124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).