1-[4-(6-chloropyrimidin-4-yl)oxy-3,5-dimethylphenyl]-3-[3-(trifluoromethyl)phenyl]urea

C20H16ClF3N4O2 — CID 86667131

IUPAC1-[4-(6-chloropyrimidin-4-yl)oxy-3,5-dimethylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc(C)c1Oc1cc(Cl)ncn1
InChIInChI=1S/C20H16ClF3N4O2/c1-11-6-15(7-12(2)18(11)30-17-9-16(21)25-10-26-17)28-19(29)27-14-5-3-4-13(8-14)20(22,23)24/h3-10H,1-2H3,(H2,27,28,29)
InChIKeyTVWQKPQVQYQMGK-UHFFFAOYSA-N
MW436.82 g/mol
LogP6.20
Rot. Bonds4

About 1-[4-(6-chloropyrimidin-4-yl)oxy-3,5-dimethylphenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-(6-chloropyrimidin-4-yl)oxy-3,5-dimethylphenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 86667131) has the molecular formula C20H16ClF3N4O2 and a molecular weight of 436.82 g/mol. Its IUPAC name is 1-[4-(6-chloropyrimidin-4-yl)oxy-3,5-dimethylphenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(6-chloropyrimidin-4-yl)oxy-3,5-dimethylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID86667131
Molecular FormulaC20H16ClF3N4O2
Molecular Weight436.82 g/mol
Exact Mass436.09
IUPAC Name1-[4-(6-chloropyrimidin-4-yl)oxy-3,5-dimethylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc(C)c1Oc1cc(Cl)ncn1
InChIInChI=1S/C20H16ClF3N4O2/c1-11-6-15(7-12(2)18(11)30-17-9-16(21)25-10-26-17)28-19(29)27-14-5-3-4-13(8-14)20(22,23)24/h3-10H,1-2H3,(H2,27,28,29)
InChIKeyTVWQKPQVQYQMGK-UHFFFAOYSA-N
XLogP6.20
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.82
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-chloropyrimidin-4-yl)oxy-3,5-dimethylphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(6-chloropyrimidin-4-yl)oxy-3,5-dimethylphenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 86667131) is 1-[4-(6-chloropyrimidin-4-yl)oxy-3,5-dimethylphenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(6-chloropyrimidin-4-yl)oxy-3,5-dimethylphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(6-chloropyrimidin-4-yl)oxy-3,5-dimethylphenyl]-3-[3-(trifluoromethyl)phenyl]urea is Cc1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc(C)c1Oc1cc(Cl)ncn1.
What is the InChIKey of 1-[4-(6-chloropyrimidin-4-yl)oxy-3,5-dimethylphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is TVWQKPQVQYQMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N4O2/c1-11-6-15(7-12(2)18(11)30-17-9-16(21)25-10-26-17)28-19(29)27-14-5-3-4-13(8-14)20(22,23)24/h3-10H,1-2H3,(H2,27,28,29).
What are the key properties of 1-[4-(6-chloropyrimidin-4-yl)oxy-3,5-dimethylphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-(6-chloropyrimidin-4-yl)oxy-3,5-dimethylphenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 436.82 g/mol, XLogP of 6.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-chloropyrimidin-4-yl)oxy-3,5-dimethylphenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 86667131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).