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

C18H19ClF3N5O2 — CID 72718396

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methyl]urea
SMILESCc1cc(CNC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nc(N2CCOCC2)n1
InChIInChI=1S/C18H19ClF3N5O2/c1-11-8-13(25-16(24-11)27-4-6-29-7-5-27)10-23-17(28)26-12-2-3-15(19)14(9-12)18(20,21)22/h2-3,8-9H,4-7,10H2,1H3,(H2,23,26,28)
InChIKeyHBIXULFKNQBUGM-UHFFFAOYSA-N
MW429.83 g/mol
LogP3.62
Rot. Bonds4

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methyl]urea (PubChem CID 72718396) has the molecular formula C18H19ClF3N5O2 and a molecular weight of 429.83 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methyl]urea
PubChem CID72718396
Molecular FormulaC18H19ClF3N5O2
Molecular Weight429.83 g/mol
Exact Mass429.12
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methyl]urea
SMILESCc1cc(CNC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nc(N2CCOCC2)n1
InChIInChI=1S/C18H19ClF3N5O2/c1-11-8-13(25-16(24-11)27-4-6-29-7-5-27)10-23-17(28)26-12-2-3-15(19)14(9-12)18(20,21)22/h2-3,8-9H,4-7,10H2,1H3,(H2,23,26,28)
InChIKeyHBIXULFKNQBUGM-UHFFFAOYSA-N
XLogP3.62
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.83
LogP ≤ 53.62
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-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methyl]urea (CID 72718396) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methyl]urea is Cc1cc(CNC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nc(N2CCOCC2)n1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methyl]urea?
The InChIKey is HBIXULFKNQBUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3N5O2/c1-11-8-13(25-16(24-11)27-4-6-29-7-5-27)10-23-17(28)26-12-2-3-15(19)14(9-12)18(20,21)22/h2-3,8-9H,4-7,10H2,1H3,(H2,23,26,28).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methyl]urea has a molecular weight of 429.83 g/mol, XLogP of 3.62, 4 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-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methyl]urea is sourced from PubChem (CID 72718396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).