1-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-(trifluoromethyl)phenyl]urea

C20H15F3N6O — CID 175248485

IUPAC1-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-(trifluoromethyl)phenyl]urea
SMILESNC(=O)N(c1cccc(C#Cc2c(N)ncnc2N)c1)c1ccccc1C(F)(F)F
InChIInChI=1S/C20H15F3N6O/c21-20(22,23)15-6-1-2-7-16(15)29(19(26)30)13-5-3-4-12(10-13)8-9-14-17(24)27-11-28-18(14)25/h1-7,10-11H,(H2,26,30)(H4,24,25,27,28)
InChIKeyVSDHOLXHUSTEAD-UHFFFAOYSA-N
MW412.38 g/mol
LogP3.28
Rot. Bonds2

About 1-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-(trifluoromethyl)phenyl]urea

1-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-(trifluoromethyl)phenyl]urea (PubChem CID 175248485) has the molecular formula C20H15F3N6O and a molecular weight of 412.38 g/mol. Its IUPAC name is 1-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-(trifluoromethyl)phenyl]urea
PubChem CID175248485
Molecular FormulaC20H15F3N6O
Molecular Weight412.38 g/mol
Exact Mass412.13
IUPAC Name1-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-(trifluoromethyl)phenyl]urea
SMILESNC(=O)N(c1cccc(C#Cc2c(N)ncnc2N)c1)c1ccccc1C(F)(F)F
InChIInChI=1S/C20H15F3N6O/c21-20(22,23)15-6-1-2-7-16(15)29(19(26)30)13-5-3-4-12(10-13)8-9-14-17(24)27-11-28-18(14)25/h1-7,10-11H,(H2,26,30)(H4,24,25,27,28)
InChIKeyVSDHOLXHUSTEAD-UHFFFAOYSA-N
XLogP3.28
TPSA124.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.38
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-(trifluoromethyl)phenyl]urea (CID 175248485) is 1-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-(trifluoromethyl)phenyl]urea is NC(=O)N(c1cccc(C#Cc2c(N)ncnc2N)c1)c1ccccc1C(F)(F)F.
What is the InChIKey of 1-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is VSDHOLXHUSTEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N6O/c21-20(22,23)15-6-1-2-7-16(15)29(19(26)30)13-5-3-4-12(10-13)8-9-14-17(24)27-11-28-18(14)25/h1-7,10-11H,(H2,26,30)(H4,24,25,27,28).
What are the key properties of 1-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-(trifluoromethyl)phenyl]urea?
1-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 412.38 g/mol, XLogP of 3.28, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 175248485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).