1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[3-(trifluoromethyl)anilino]urea

C20H15F3N6O — CID 68887828

IUPAC1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[3-(trifluoromethyl)anilino]urea
SMILESNC(=O)N(Nc1cccc(C(F)(F)F)c1)c1cccc(C#Cc2cnc(N)nc2)c1
InChIInChI=1S/C20H15F3N6O/c21-20(22,23)15-4-2-5-16(10-15)28-29(19(25)30)17-6-1-3-13(9-17)7-8-14-11-26-18(24)27-12-14/h1-6,9-12,28H,(H2,25,30)(H2,24,26,27)
InChIKeyOSZSVZDLZVUJPI-UHFFFAOYSA-N
MW412.38 g/mol
LogP3.39
Rot. Bonds3

About 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[3-(trifluoromethyl)anilino]urea

1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[3-(trifluoromethyl)anilino]urea (PubChem CID 68887828) has the molecular formula C20H15F3N6O and a molecular weight of 412.38 g/mol. Its IUPAC name is 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[3-(trifluoromethyl)anilino]urea.

Molecular Properties

Compound Name1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[3-(trifluoromethyl)anilino]urea
PubChem CID68887828
Molecular FormulaC20H15F3N6O
Molecular Weight412.38 g/mol
Exact Mass412.13
IUPAC Name1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[3-(trifluoromethyl)anilino]urea
SMILESNC(=O)N(Nc1cccc(C(F)(F)F)c1)c1cccc(C#Cc2cnc(N)nc2)c1
InChIInChI=1S/C20H15F3N6O/c21-20(22,23)15-4-2-5-16(10-15)28-29(19(25)30)17-6-1-3-13(9-17)7-8-14-11-26-18(24)27-12-14/h1-6,9-12,28H,(H2,25,30)(H2,24,26,27)
InChIKeyOSZSVZDLZVUJPI-UHFFFAOYSA-N
XLogP3.39
TPSA110.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.38
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 87800805
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 11545702
[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]carbamic acid
CID 68700778
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]benzamide
CID 11955280
1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-(benzylamino)ethyl]urea
CID 174534522
1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)-1-methylurea
CID 69158874
5-amino-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 61358785
1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(2-fluorophenyl)urea
CID 11739499
3-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzamide
CID 68969983
2-amino-5-chloro-N-[3-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 114921483
1-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-(trifluoromethyl)phenyl]urea
CID 175248485
1-[5-(2-phenylethynyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 2822471

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[3-(trifluoromethyl)anilino]urea?
The IUPAC name of 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[3-(trifluoromethyl)anilino]urea (CID 68887828) is 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[3-(trifluoromethyl)anilino]urea.
What is the SMILES notation for 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[3-(trifluoromethyl)anilino]urea?
The canonical SMILES for 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[3-(trifluoromethyl)anilino]urea is NC(=O)N(Nc1cccc(C(F)(F)F)c1)c1cccc(C#Cc2cnc(N)nc2)c1.
What is the InChIKey of 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[3-(trifluoromethyl)anilino]urea?
The InChIKey is OSZSVZDLZVUJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N6O/c21-20(22,23)15-4-2-5-16(10-15)28-29(19(25)30)17-6-1-3-13(9-17)7-8-14-11-26-18(24)27-12-14/h1-6,9-12,28H,(H2,25,30)(H2,24,26,27).
What are the key properties of 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[3-(trifluoromethyl)anilino]urea?
1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[3-(trifluoromethyl)anilino]urea has a molecular weight of 412.38 g/mol, XLogP of 3.39, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[3-(trifluoromethyl)anilino]urea is sourced from PubChem (CID 68887828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).