1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]-2-methylphenyl]urea

C26H21ClF3N5O2 — CID 68910879

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]-2-methylphenyl]urea
SMILESCOc1ccccc1-c1cc(Nc2ccc(C)c(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ncn1
InChIInChI=1S/C26H21ClF3N5O2/c1-15-7-8-17(33-24-13-22(31-14-32-24)18-5-3-4-6-23(18)37-2)12-21(15)35-25(36)34-16-9-10-20(27)19(11-16)26(28,29)30/h3-14H,1-2H3,(H,31,32,33)(H2,34,35,36)
InChIKeyXZNMCCMOLUXJHN-UHFFFAOYSA-N
MW527.93 g/mol
LogP7.52
Rot. Bonds6

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]-2-methylphenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]-2-methylphenyl]urea (PubChem CID 68910879) has the molecular formula C26H21ClF3N5O2 and a molecular weight of 527.93 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]-2-methylphenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]-2-methylphenyl]urea
PubChem CID68910879
Molecular FormulaC26H21ClF3N5O2
Molecular Weight527.93 g/mol
Exact Mass527.13
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]-2-methylphenyl]urea
SMILESCOc1ccccc1-c1cc(Nc2ccc(C)c(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ncn1
InChIInChI=1S/C26H21ClF3N5O2/c1-15-7-8-17(33-24-13-22(31-14-32-24)18-5-3-4-6-23(18)37-2)12-21(15)35-25(36)34-16-9-10-20(27)19(11-16)26(28,29)30/h3-14H,1-2H3,(H,31,32,33)(H2,34,35,36)
InChIKeyXZNMCCMOLUXJHN-UHFFFAOYSA-N
XLogP7.52
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.93
LogP ≤ 57.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]-2-methylphenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]-2-methylphenyl]urea (CID 68910879) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]-2-methylphenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]-2-methylphenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]-2-methylphenyl]urea is COc1ccccc1-c1cc(Nc2ccc(C)c(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ncn1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]-2-methylphenyl]urea?
The InChIKey is XZNMCCMOLUXJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF3N5O2/c1-15-7-8-17(33-24-13-22(31-14-32-24)18-5-3-4-6-23(18)37-2)12-21(15)35-25(36)34-16-9-10-20(27)19(11-16)26(28,29)30/h3-14H,1-2H3,(H,31,32,33)(H2,34,35,36).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]-2-methylphenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]-2-methylphenyl]urea has a molecular weight of 527.93 g/mol, XLogP of 7.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]-2-methylphenyl]urea is sourced from PubChem (CID 68910879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).