1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]urea

C24H21ClF3N7O2 — CID 46881671

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]urea
SMILESC[C@H](O)CNc1nccc(-n2ccnc2-c2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)n1
InChIInChI=1S/C24H21ClF3N7O2/c1-14(36)13-31-22-30-9-8-20(34-22)35-11-10-29-21(35)15-2-4-16(5-3-15)32-23(37)33-17-6-7-19(25)18(12-17)24(26,27)28/h2-12,14,36H,13H2,1H3,(H,30,31,34)(H2,32,33,37)/t14-/m0/s1
InChIKeyNIKUHRUBZNLGBP-AWEZNQCLSA-N
MW531.93 g/mol
LogP5.44
Rot. Bonds7

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]urea (PubChem CID 46881671) has the molecular formula C24H21ClF3N7O2 and a molecular weight of 531.93 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]urea
PubChem CID46881671
Molecular FormulaC24H21ClF3N7O2
Molecular Weight531.93 g/mol
Exact Mass531.14
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]urea
SMILESC[C@H](O)CNc1nccc(-n2ccnc2-c2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)n1
InChIInChI=1S/C24H21ClF3N7O2/c1-14(36)13-31-22-30-9-8-20(34-22)35-11-10-29-21(35)15-2-4-16(5-3-15)32-23(37)33-17-6-7-19(25)18(12-17)24(26,27)28/h2-12,14,36H,13H2,1H3,(H,30,31,34)(H2,32,33,37)/t14-/m0/s1
InChIKeyNIKUHRUBZNLGBP-AWEZNQCLSA-N
XLogP5.44
TPSA116.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.93
LogP ≤ 55.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]urea (CID 46881671) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]urea is C[C@H](O)CNc1nccc(-n2ccnc2-c2ccc(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-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]urea?
The InChIKey is NIKUHRUBZNLGBP-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H21ClF3N7O2/c1-14(36)13-31-22-30-9-8-20(34-22)35-11-10-29-21(35)15-2-4-16(5-3-15)32-23(37)33-17-6-7-19(25)18(12-17)24(26,27)28/h2-12,14,36H,13H2,1H3,(H,30,31,34)(H2,32,33,37)/t14-/m0/s1.
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]urea has a molecular weight of 531.93 g/mol, XLogP of 5.44, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]urea is sourced from PubChem (CID 46881671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).