1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-morpholin-4-ylpyrimidin-5-yl)urea

C16H15ClF3N5O2 — CID 71790124

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-morpholin-4-ylpyrimidin-5-yl)urea
SMILESO=C(Nc1cnc(N2CCOCC2)nc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H15ClF3N5O2/c17-13-2-1-10(7-12(13)16(18,19)20)23-15(26)24-11-8-21-14(22-9-11)25-3-5-27-6-4-25/h1-2,7-9H,3-6H2,(H2,23,24,26)
InChIKeyNAHYBOVABFDBEZ-UHFFFAOYSA-N
MW401.78 g/mol
LogP3.63
Rot. Bonds3

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-morpholin-4-ylpyrimidin-5-yl)urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-morpholin-4-ylpyrimidin-5-yl)urea (PubChem CID 71790124) has the molecular formula C16H15ClF3N5O2 and a molecular weight of 401.78 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-morpholin-4-ylpyrimidin-5-yl)urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-morpholin-4-ylpyrimidin-5-yl)urea
PubChem CID71790124
Molecular FormulaC16H15ClF3N5O2
Molecular Weight401.78 g/mol
Exact Mass401.09
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-morpholin-4-ylpyrimidin-5-yl)urea
SMILESO=C(Nc1cnc(N2CCOCC2)nc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H15ClF3N5O2/c17-13-2-1-10(7-12(13)16(18,19)20)23-15(26)24-11-8-21-14(22-9-11)25-3-5-27-6-4-25/h1-2,7-9H,3-6H2,(H2,23,24,26)
InChIKeyNAHYBOVABFDBEZ-UHFFFAOYSA-N
XLogP3.63
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.78
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-morpholin-4-ylpyrimidin-5-yl)urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-morpholin-4-ylpyrimidin-5-yl)urea (CID 71790124) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-morpholin-4-ylpyrimidin-5-yl)urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-morpholin-4-ylpyrimidin-5-yl)urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-morpholin-4-ylpyrimidin-5-yl)urea is O=C(Nc1cnc(N2CCOCC2)nc1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-morpholin-4-ylpyrimidin-5-yl)urea?
The InChIKey is NAHYBOVABFDBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N5O2/c17-13-2-1-10(7-12(13)16(18,19)20)23-15(26)24-11-8-21-14(22-9-11)25-3-5-27-6-4-25/h1-2,7-9H,3-6H2,(H2,23,24,26).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-morpholin-4-ylpyrimidin-5-yl)urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-morpholin-4-ylpyrimidin-5-yl)urea has a molecular weight of 401.78 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-morpholin-4-ylpyrimidin-5-yl)urea is sourced from PubChem (CID 71790124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).