1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-ethyl-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea

C25H25ClF3N5O2 — CID 71004533

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-ethyl-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea
SMILESCCc1nc(-c2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)nc(N2CCOCC2)c1C
InChIInChI=1S/C25H25ClF3N5O2/c1-3-21-15(2)23(34-10-12-36-13-11-34)33-22(32-21)16-4-6-17(7-5-16)30-24(35)31-18-8-9-20(26)19(14-18)25(27,28)29/h4-9,14H,3,10-13H2,1-2H3,(H2,30,31,35)
InChIKeyJONPEICBHKCTRO-UHFFFAOYSA-N
MW519.96 g/mol
LogP6.17
Rot. Bonds5

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-ethyl-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-ethyl-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea (PubChem CID 71004533) has the molecular formula C25H25ClF3N5O2 and a molecular weight of 519.96 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-ethyl-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-ethyl-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea
PubChem CID71004533
Molecular FormulaC25H25ClF3N5O2
Molecular Weight519.96 g/mol
Exact Mass519.16
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-ethyl-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea
SMILESCCc1nc(-c2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)nc(N2CCOCC2)c1C
InChIInChI=1S/C25H25ClF3N5O2/c1-3-21-15(2)23(34-10-12-36-13-11-34)33-22(32-21)16-4-6-17(7-5-16)30-24(35)31-18-8-9-20(26)19(14-18)25(27,28)29/h4-9,14H,3,10-13H2,1-2H3,(H2,30,31,35)
InChIKeyJONPEICBHKCTRO-UHFFFAOYSA-N
XLogP6.17
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.96
LogP ≤ 56.17
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-[4-(4-ethyl-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-ethyl-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea (CID 71004533) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-ethyl-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-ethyl-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-ethyl-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea is CCc1nc(-c2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)nc(N2CCOCC2)c1C.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-ethyl-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea?
The InChIKey is JONPEICBHKCTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N5O2/c1-3-21-15(2)23(34-10-12-36-13-11-34)33-22(32-21)16-4-6-17(7-5-16)30-24(35)31-18-8-9-20(26)19(14-18)25(27,28)29/h4-9,14H,3,10-13H2,1-2H3,(H2,30,31,35).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-ethyl-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-ethyl-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea has a molecular weight of 519.96 g/mol, XLogP of 6.17, 5 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-[4-(4-ethyl-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea is sourced from PubChem (CID 71004533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).