1-[4-(2,4-diaminopyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid

C20H15F7N6O3 — CID 44525684

IUPAC1-[4-(2,4-diaminopyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
SMILESNc1ncc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c(N)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H14F4N6O.C2HF3O2/c19-13-6-3-10(18(20,21)22)7-14(13)27-17(29)26-11-4-1-9(2-5-11)12-8-25-16(24)28-15(12)23;3-2(4,5)1(6)7/h1-8H,(H2,26,27,29)(H4,23,24,25,28);(H,6,7)
InChIKeyPQGCHGSQQYSRDL-UHFFFAOYSA-N
MW520.37 g/mol
LogP4.74
Rot. Bonds3

About 1-[4-(2,4-diaminopyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid

1-[4-(2,4-diaminopyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 44525684) has the molecular formula C20H15F7N6O3 and a molecular weight of 520.37 g/mol. Its IUPAC name is 1-[4-(2,4-diaminopyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-(2,4-diaminopyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
PubChem CID44525684
Molecular FormulaC20H15F7N6O3
Molecular Weight520.37 g/mol
Exact Mass520.11
IUPAC Name1-[4-(2,4-diaminopyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
SMILESNc1ncc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c(N)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H14F4N6O.C2HF3O2/c19-13-6-3-10(18(20,21)22)7-14(13)27-17(29)26-11-4-1-9(2-5-11)12-8-25-16(24)28-15(12)23;3-2(4,5)1(6)7/h1-8H,(H2,26,27,29)(H4,23,24,25,28);(H,6,7)
InChIKeyPQGCHGSQQYSRDL-UHFFFAOYSA-N
XLogP4.74
TPSA156.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.37
LogP ≤ 54.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-diaminopyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4-(2,4-diaminopyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid (CID 44525684) is 1-[4-(2,4-diaminopyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[4-(2,4-diaminopyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4-(2,4-diaminopyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid is Nc1ncc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c(N)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[4-(2,4-diaminopyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is PQGCHGSQQYSRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F4N6O.C2HF3O2/c19-13-6-3-10(18(20,21)22)7-14(13)27-17(29)26-11-4-1-9(2-5-11)12-8-25-16(24)28-15(12)23;3-2(4,5)1(6)7/h1-8H,(H2,26,27,29)(H4,23,24,25,28);(H,6,7).
What are the key properties of 1-[4-(2,4-diaminopyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid?
1-[4-(2,4-diaminopyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 520.37 g/mol, XLogP of 4.74, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-diaminopyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44525684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).