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

C20H17ClF3N5O3 — CID 24997654

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(2-hydroxyethylamino)pyrimidin-4-yl]oxyphenyl]urea
SMILESO=C(Nc1ccc(Oc2ccnc(NCCO)n2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H17ClF3N5O3/c21-16-6-3-13(11-15(16)20(22,23)24)28-19(31)27-12-1-4-14(5-2-12)32-17-7-8-25-18(29-17)26-9-10-30/h1-8,11,30H,9-10H2,(H,25,26,29)(H2,27,28,31)
InChIKeyVNTQMESHGWVRPM-UHFFFAOYSA-N
MW467.84 g/mol
LogP4.99
Rot. Bonds7

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(2-hydroxyethylamino)pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 24997654) has the molecular formula C20H17ClF3N5O3 and a molecular weight of 467.84 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(2-hydroxyethylamino)pyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(2-hydroxyethylamino)pyrimidin-4-yl]oxyphenyl]urea
PubChem CID24997654
Molecular FormulaC20H17ClF3N5O3
Molecular Weight467.84 g/mol
Exact Mass467.10
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(2-hydroxyethylamino)pyrimidin-4-yl]oxyphenyl]urea
SMILESO=C(Nc1ccc(Oc2ccnc(NCCO)n2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H17ClF3N5O3/c21-16-6-3-13(11-15(16)20(22,23)24)28-19(31)27-12-1-4-14(5-2-12)32-17-7-8-25-18(29-17)26-9-10-30/h1-8,11,30H,9-10H2,(H,25,26,29)(H2,27,28,31)
InChIKeyVNTQMESHGWVRPM-UHFFFAOYSA-N
XLogP4.99
TPSA108.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.84
LogP ≤ 54.99
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-(2-hydroxyethylamino)pyrimidin-4-yl]oxyphenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(2-hydroxyethylamino)pyrimidin-4-yl]oxyphenyl]urea (CID 24997654) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(2-hydroxyethylamino)pyrimidin-4-yl]oxyphenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(2-hydroxyethylamino)pyrimidin-4-yl]oxyphenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(2-hydroxyethylamino)pyrimidin-4-yl]oxyphenyl]urea is O=C(Nc1ccc(Oc2ccnc(NCCO)n2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(2-hydroxyethylamino)pyrimidin-4-yl]oxyphenyl]urea?
The InChIKey is VNTQMESHGWVRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N5O3/c21-16-6-3-13(11-15(16)20(22,23)24)28-19(31)27-12-1-4-14(5-2-12)32-17-7-8-25-18(29-17)26-9-10-30/h1-8,11,30H,9-10H2,(H,25,26,29)(H2,27,28,31).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(2-hydroxyethylamino)pyrimidin-4-yl]oxyphenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(2-hydroxyethylamino)pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 467.84 g/mol, XLogP of 4.99, 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-(2-hydroxyethylamino)pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 24997654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).