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

C21H18ClF4N5O3 — CID 24997346

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxyphenyl]urea
SMILESO=C(Nc1ccc(Oc2ccnc(NCCCO)n2)c(F)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C21H18ClF4N5O3/c22-15-4-2-12(10-14(15)21(24,25)26)29-20(33)30-13-3-5-17(16(23)11-13)34-18-6-8-28-19(31-18)27-7-1-9-32/h2-6,8,10-11,32H,1,7,9H2,(H,27,28,31)(H2,29,30,33)
InChIKeyRGYDQTYUDDOVMN-UHFFFAOYSA-N
MW499.85 g/mol
LogP5.52
Rot. Bonds8

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 24997346) has the molecular formula C21H18ClF4N5O3 and a molecular weight of 499.85 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxyphenyl]urea
PubChem CID24997346
Molecular FormulaC21H18ClF4N5O3
Molecular Weight499.85 g/mol
Exact Mass499.10
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxyphenyl]urea
SMILESO=C(Nc1ccc(Oc2ccnc(NCCCO)n2)c(F)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C21H18ClF4N5O3/c22-15-4-2-12(10-14(15)21(24,25)26)29-20(33)30-13-3-5-17(16(23)11-13)34-18-6-8-28-19(31-18)27-7-1-9-32/h2-6,8,10-11,32H,1,7,9H2,(H,27,28,31)(H2,29,30,33)
InChIKeyRGYDQTYUDDOVMN-UHFFFAOYSA-N
XLogP5.52
TPSA108.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.85
LogP ≤ 55.52
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-[3-fluoro-4-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxyphenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxyphenyl]urea (CID 24997346) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxyphenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxyphenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxyphenyl]urea is O=C(Nc1ccc(Oc2ccnc(NCCCO)n2)c(F)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxyphenyl]urea?
The InChIKey is RGYDQTYUDDOVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF4N5O3/c22-15-4-2-12(10-14(15)21(24,25)26)29-20(33)30-13-3-5-17(16(23)11-13)34-18-6-8-28-19(31-18)27-7-1-9-32/h2-6,8,10-11,32H,1,7,9H2,(H,27,28,31)(H2,29,30,33).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxyphenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 499.85 g/mol, XLogP of 5.52, 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-[3-fluoro-4-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 24997346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).