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

C22H21ClF3N5O3 — CID 24997652

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(4-hydroxybutylamino)pyrimidin-4-yl]oxyphenyl]urea
SMILESO=C(Nc1ccc(Oc2ccnc(NCCCCO)n2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H21ClF3N5O3/c23-18-8-5-15(13-17(18)22(24,25)26)30-21(33)29-14-3-6-16(7-4-14)34-19-9-11-28-20(31-19)27-10-1-2-12-32/h3-9,11,13,32H,1-2,10,12H2,(H,27,28,31)(H2,29,30,33)
InChIKeyFSLZMBSAWPSKQD-UHFFFAOYSA-N
MW495.89 g/mol
LogP5.77
Rot. Bonds9

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(4-hydroxybutylamino)pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 24997652) 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-(4-hydroxybutylamino)pyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(4-hydroxybutylamino)pyrimidin-4-yl]oxyphenyl]urea
PubChem CID24997652
Molecular FormulaC22H21ClF3N5O3
Molecular Weight495.89 g/mol
Exact Mass495.13
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(4-hydroxybutylamino)pyrimidin-4-yl]oxyphenyl]urea
SMILESO=C(Nc1ccc(Oc2ccnc(NCCCCO)n2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H21ClF3N5O3/c23-18-8-5-15(13-17(18)22(24,25)26)30-21(33)29-14-3-6-16(7-4-14)34-19-9-11-28-20(31-19)27-10-1-2-12-32/h3-9,11,13,32H,1-2,10,12H2,(H,27,28,31)(H2,29,30,33)
InChIKeyFSLZMBSAWPSKQD-UHFFFAOYSA-N
XLogP5.77
TPSA108.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.89
LogP ≤ 55.77
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-(4-hydroxybutylamino)pyrimidin-4-yl]oxyphenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(4-hydroxybutylamino)pyrimidin-4-yl]oxyphenyl]urea (CID 24997652) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(4-hydroxybutylamino)pyrimidin-4-yl]oxyphenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(4-hydroxybutylamino)pyrimidin-4-yl]oxyphenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(4-hydroxybutylamino)pyrimidin-4-yl]oxyphenyl]urea is O=C(Nc1ccc(Oc2ccnc(NCCCCO)n2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(4-hydroxybutylamino)pyrimidin-4-yl]oxyphenyl]urea?
The InChIKey is FSLZMBSAWPSKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N5O3/c23-18-8-5-15(13-17(18)22(24,25)26)30-21(33)29-14-3-6-16(7-4-14)34-19-9-11-28-20(31-19)27-10-1-2-12-32/h3-9,11,13,32H,1-2,10,12H2,(H,27,28,31)(H2,29,30,33).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(4-hydroxybutylamino)pyrimidin-4-yl]oxyphenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(4-hydroxybutylamino)pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 495.89 g/mol, XLogP of 5.77, 9 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-(4-hydroxybutylamino)pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 24997652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).