1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea

C23H17ClF3N5O2S — CID 58917044

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea
SMILESCc1nc(C)c(-c2cc(Oc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ncn2)s1
InChIInChI=1S/C23H17ClF3N5O2S/c1-12-21(35-13(2)30-12)19-10-20(29-11-28-19)34-16-5-3-4-14(8-16)31-22(33)32-15-6-7-18(24)17(9-15)23(25,26)27/h3-11H,1-2H3,(H2,31,32,33)
InChIKeyVUIYISRPHGCWKN-UHFFFAOYSA-N
MW519.94 g/mol
LogP7.33
Rot. Bonds5

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 58917044) has the molecular formula C23H17ClF3N5O2S and a molecular weight of 519.94 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea
PubChem CID58917044
Molecular FormulaC23H17ClF3N5O2S
Molecular Weight519.94 g/mol
Exact Mass519.07
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea
SMILESCc1nc(C)c(-c2cc(Oc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ncn2)s1
InChIInChI=1S/C23H17ClF3N5O2S/c1-12-21(35-13(2)30-12)19-10-20(29-11-28-19)34-16-5-3-4-14(8-16)31-22(33)32-15-6-7-18(24)17(9-15)23(25,26)27/h3-11H,1-2H3,(H2,31,32,33)
InChIKeyVUIYISRPHGCWKN-UHFFFAOYSA-N
XLogP7.33
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.94
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea (CID 58917044) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea is Cc1nc(C)c(-c2cc(Oc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ncn2)s1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea?
The InChIKey is VUIYISRPHGCWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N5O2S/c1-12-21(35-13(2)30-12)19-10-20(29-11-28-19)34-16-5-3-4-14(8-16)31-22(33)32-15-6-7-18(24)17(9-15)23(25,26)27/h3-11H,1-2H3,(H2,31,32,33).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 519.94 g/mol, XLogP of 7.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 58917044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).