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

C20H14F4N6O — CID 174501306

IUPAC1-[4-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESNC(=O)N(c1ccc(C#Cc2c(N)ncnc2N)cc1)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C20H14F4N6O/c21-15-8-4-12(20(22,23)24)9-16(15)30(19(27)31)13-5-1-11(2-6-13)3-7-14-17(25)28-10-29-18(14)26/h1-2,4-6,8-10H,(H2,27,31)(H4,25,26,28,29)
InChIKeyXADYNJMSYVXQKT-UHFFFAOYSA-N
MW430.37 g/mol
LogP3.42
Rot. Bonds2

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

1-[4-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 174501306) has the molecular formula C20H14F4N6O and a molecular weight of 430.37 g/mol. Its IUPAC name is 1-[4-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID174501306
Molecular FormulaC20H14F4N6O
Molecular Weight430.37 g/mol
Exact Mass430.12
IUPAC Name1-[4-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESNC(=O)N(c1ccc(C#Cc2c(N)ncnc2N)cc1)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C20H14F4N6O/c21-15-8-4-12(20(22,23)24)9-16(15)30(19(27)31)13-5-1-11(2-6-13)3-7-14-17(25)28-10-29-18(14)26/h1-2,4-6,8-10H,(H2,27,31)(H4,25,26,28,29)
InChIKeyXADYNJMSYVXQKT-UHFFFAOYSA-N
XLogP3.42
TPSA124.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.37
LogP ≤ 53.42
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-[4-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 174501306) is 1-[4-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea is NC(=O)N(c1ccc(C#Cc2c(N)ncnc2N)cc1)c1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 1-[4-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is XADYNJMSYVXQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F4N6O/c21-15-8-4-12(20(22,23)24)9-16(15)30(19(27)31)13-5-1-11(2-6-13)3-7-14-17(25)28-10-29-18(14)26/h1-2,4-6,8-10H,(H2,27,31)(H4,25,26,28,29).
What are the key properties of 1-[4-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
1-[4-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 430.37 g/mol, XLogP of 3.42, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 174501306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).