1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]urea

C24H18ClF3N6O — CID 46919120

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C24H18ClF3N6O/c1-14-4-5-17(32-23(35)31-16-6-7-19(25)18(11-16)24(26,27)28)12-21(14)34-22-30-10-8-20(33-22)15-3-2-9-29-13-15/h2-13H,1H3,(H,30,33,34)(H2,31,32,35)
InChIKeyVZONEKWHHXKRRX-UHFFFAOYSA-N
MW498.90 g/mol
LogP6.91
Rot. Bonds5

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]urea (PubChem CID 46919120) has the molecular formula C24H18ClF3N6O and a molecular weight of 498.90 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]urea
PubChem CID46919120
Molecular FormulaC24H18ClF3N6O
Molecular Weight498.90 g/mol
Exact Mass498.12
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C24H18ClF3N6O/c1-14-4-5-17(32-23(35)31-16-6-7-19(25)18(11-16)24(26,27)28)12-21(14)34-22-30-10-8-20(33-22)15-3-2-9-29-13-15/h2-13H,1H3,(H,30,33,34)(H2,31,32,35)
InChIKeyVZONEKWHHXKRRX-UHFFFAOYSA-N
XLogP6.91
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.90
LogP ≤ 56.91
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-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]urea (CID 46919120) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]urea is Cc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]urea?
The InChIKey is VZONEKWHHXKRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N6O/c1-14-4-5-17(32-23(35)31-16-6-7-19(25)18(11-16)24(26,27)28)12-21(14)34-22-30-10-8-20(33-22)15-3-2-9-29-13-15/h2-13H,1H3,(H,30,33,34)(H2,31,32,35).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]urea has a molecular weight of 498.90 g/mol, XLogP of 6.91, 5 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-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]urea is sourced from PubChem (CID 46919120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).