1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]pyrimidin-4-yl]oxyphenyl]urea

C22H21ClF3N5O3 — CID 24997951

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]pyrimidin-4-yl]oxyphenyl]urea
SMILESCC(C)(CO)Nc1nccc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)n1
InChIInChI=1S/C22H21ClF3N5O3/c1-21(2,12-32)31-19-27-10-9-18(30-19)34-15-6-3-13(4-7-15)28-20(33)29-14-5-8-17(23)16(11-14)22(24,25)26/h3-11,32H,12H2,1-2H3,(H,27,30,31)(H2,28,29,33)
InChIKeyOLVZAQZFLPOGRC-UHFFFAOYSA-N
MW495.89 g/mol
LogP5.77
Rot. Bonds7

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]pyrimidin-4-yl]oxyphenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 24997951) has the molecular formula C22H21ClF3N5O3 and a molecular weight of 495.89 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]pyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]pyrimidin-4-yl]oxyphenyl]urea
PubChem CID24997951
Molecular FormulaC22H21ClF3N5O3
Molecular Weight495.89 g/mol
Exact Mass495.13
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]pyrimidin-4-yl]oxyphenyl]urea
SMILESCC(C)(CO)Nc1nccc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)n1
InChIInChI=1S/C22H21ClF3N5O3/c1-21(2,12-32)31-19-27-10-9-18(30-19)34-15-6-3-13(4-7-15)28-20(33)29-14-5-8-17(23)16(11-14)22(24,25)26/h3-11,32H,12H2,1-2H3,(H,27,30,31)(H2,28,29,33)
InChIKeyOLVZAQZFLPOGRC-UHFFFAOYSA-N
XLogP5.77
TPSA108.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.89
LogP ≤ 55.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]pyrimidin-4-yl]oxyphenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]pyrimidin-4-yl]oxyphenyl]urea (CID 24997951) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]pyrimidin-4-yl]oxyphenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]pyrimidin-4-yl]oxyphenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]pyrimidin-4-yl]oxyphenyl]urea is CC(C)(CO)Nc1nccc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)n1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]pyrimidin-4-yl]oxyphenyl]urea?
The InChIKey is OLVZAQZFLPOGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N5O3/c1-21(2,12-32)31-19-27-10-9-18(30-19)34-15-6-3-13(4-7-15)28-20(33)29-14-5-8-17(23)16(11-14)22(24,25)26/h3-11,32H,12H2,1-2H3,(H,27,30,31)(H2,28,29,33).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]pyrimidin-4-yl]oxyphenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 495.89 g/mol, XLogP of 5.77, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 24997951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).