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

C21H19ClF3N5O3 — CID 24997653

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxyphenyl]urea
SMILESO=C(Nc1ccc(Oc2ccnc(NCCCO)n2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C21H19ClF3N5O3/c22-17-7-4-14(12-16(17)21(23,24)25)29-20(32)28-13-2-5-15(6-3-13)33-18-8-10-27-19(30-18)26-9-1-11-31/h2-8,10,12,31H,1,9,11H2,(H,26,27,30)(H2,28,29,32)
InChIKeyKSXOCWUEKLKSOP-UHFFFAOYSA-N
MW481.86 g/mol
LogP5.38
Rot. Bonds8

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 24997653) has the molecular formula C21H19ClF3N5O3 and a molecular weight of 481.86 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxyphenyl]urea
PubChem CID24997653
Molecular FormulaC21H19ClF3N5O3
Molecular Weight481.86 g/mol
Exact Mass481.11
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxyphenyl]urea
SMILESO=C(Nc1ccc(Oc2ccnc(NCCCO)n2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C21H19ClF3N5O3/c22-17-7-4-14(12-16(17)21(23,24)25)29-20(32)28-13-2-5-15(6-3-13)33-18-8-10-27-19(30-18)26-9-1-11-31/h2-8,10,12,31H,1,9,11H2,(H,26,27,30)(H2,28,29,32)
InChIKeyKSXOCWUEKLKSOP-UHFFFAOYSA-N
XLogP5.38
TPSA108.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.86
LogP ≤ 55.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxyphenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxyphenyl]urea (CID 24997653) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxyphenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxyphenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxyphenyl]urea is O=C(Nc1ccc(Oc2ccnc(NCCCO)n2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxyphenyl]urea?
The InChIKey is KSXOCWUEKLKSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N5O3/c22-17-7-4-14(12-16(17)21(23,24)25)29-20(32)28-13-2-5-15(6-3-13)33-18-8-10-27-19(30-18)26-9-1-11-31/h2-8,10,12,31H,1,9,11H2,(H,26,27,30)(H2,28,29,32).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxyphenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 481.86 g/mol, XLogP of 5.38, 8 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-(3-hydroxypropylamino)pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 24997653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).