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

C23H22ClF3N6O2 — CID 70673955

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea
SMILESCc1nc(Nc2ccccc2NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc(N2CCOCC2)n1
InChIInChI=1S/C23H22ClF3N6O2/c1-14-28-20(13-21(29-14)33-8-10-35-11-9-33)31-18-4-2-3-5-19(18)32-22(34)30-15-6-7-17(24)16(12-15)23(25,26)27/h2-7,12-13H,8-11H2,1H3,(H,28,29,31)(H2,30,32,34)
InChIKeyWFUBTAXKNXLIIU-UHFFFAOYSA-N
MW506.92 g/mol
LogP5.68
Rot. Bonds5

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea (PubChem CID 70673955) has the molecular formula C23H22ClF3N6O2 and a molecular weight of 506.92 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea
PubChem CID70673955
Molecular FormulaC23H22ClF3N6O2
Molecular Weight506.92 g/mol
Exact Mass506.14
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea
SMILESCc1nc(Nc2ccccc2NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc(N2CCOCC2)n1
InChIInChI=1S/C23H22ClF3N6O2/c1-14-28-20(13-21(29-14)33-8-10-35-11-9-33)31-18-4-2-3-5-19(18)32-22(34)30-15-6-7-17(24)16(12-15)23(25,26)27/h2-7,12-13H,8-11H2,1H3,(H,28,29,31)(H2,30,32,34)
InChIKeyWFUBTAXKNXLIIU-UHFFFAOYSA-N
XLogP5.68
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.92
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea (CID 70673955) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea is Cc1nc(Nc2ccccc2NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc(N2CCOCC2)n1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea?
The InChIKey is WFUBTAXKNXLIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N6O2/c1-14-28-20(13-21(29-14)33-8-10-35-11-9-33)31-18-4-2-3-5-19(18)32-22(34)30-15-6-7-17(24)16(12-15)23(25,26)27/h2-7,12-13H,8-11H2,1H3,(H,28,29,31)(H2,30,32,34).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea has a molecular weight of 506.92 g/mol, XLogP of 5.68, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea is sourced from PubChem (CID 70673955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).