2-[[2-amino-1-(2,4-difluorophenyl)ethyl]amino]pyrimidine-5-carbonitrile;2,2,2-trifluoroacetic acid

C15H12F5N5O2 — CID 135321035

IUPAC2-[[2-amino-1-(2,4-difluorophenyl)ethyl]amino]pyrimidine-5-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1cnc(NC(CN)c2ccc(F)cc2F)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H11F2N5.C2HF3O2/c14-9-1-2-10(11(15)3-9)12(5-17)20-13-18-6-8(4-16)7-19-13;3-2(4,5)1(6)7/h1-3,6-7,12H,5,17H2,(H,18,19,20);(H,6,7)
InChIKeyPRAQQFYCZJOKSG-UHFFFAOYSA-N
MW389.28 g/mol
LogP2.37
Rot. Bonds4

About 2-[[2-amino-1-(2,4-difluorophenyl)ethyl]amino]pyrimidine-5-carbonitrile;2,2,2-trifluoroacetic acid

2-[[2-amino-1-(2,4-difluorophenyl)ethyl]amino]pyrimidine-5-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 135321035) has the molecular formula C15H12F5N5O2 and a molecular weight of 389.28 g/mol. Its IUPAC name is 2-[[2-amino-1-(2,4-difluorophenyl)ethyl]amino]pyrimidine-5-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[2-amino-1-(2,4-difluorophenyl)ethyl]amino]pyrimidine-5-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID135321035
Molecular FormulaC15H12F5N5O2
Molecular Weight389.28 g/mol
Exact Mass389.09
IUPAC Name2-[[2-amino-1-(2,4-difluorophenyl)ethyl]amino]pyrimidine-5-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1cnc(NC(CN)c2ccc(F)cc2F)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H11F2N5.C2HF3O2/c14-9-1-2-10(11(15)3-9)12(5-17)20-13-18-6-8(4-16)7-19-13;3-2(4,5)1(6)7/h1-3,6-7,12H,5,17H2,(H,18,19,20);(H,6,7)
InChIKeyPRAQQFYCZJOKSG-UHFFFAOYSA-N
XLogP2.37
TPSA124.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.28
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[2-amino-1-(2,4-difluorophenyl)ethyl]amino]pyrimidine-5-carbonitrile;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-1-(2,4-difluorophenyl)ethyl]amino]pyrimidine-5-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[2-amino-1-(2,4-difluorophenyl)ethyl]amino]pyrimidine-5-carbonitrile;2,2,2-trifluoroacetic acid (CID 135321035) is 2-[[2-amino-1-(2,4-difluorophenyl)ethyl]amino]pyrimidine-5-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[2-amino-1-(2,4-difluorophenyl)ethyl]amino]pyrimidine-5-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[2-amino-1-(2,4-difluorophenyl)ethyl]amino]pyrimidine-5-carbonitrile;2,2,2-trifluoroacetic acid is N#Cc1cnc(NC(CN)c2ccc(F)cc2F)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[2-amino-1-(2,4-difluorophenyl)ethyl]amino]pyrimidine-5-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is PRAQQFYCZJOKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N5.C2HF3O2/c14-9-1-2-10(11(15)3-9)12(5-17)20-13-18-6-8(4-16)7-19-13;3-2(4,5)1(6)7/h1-3,6-7,12H,5,17H2,(H,18,19,20);(H,6,7).
What are the key properties of 2-[[2-amino-1-(2,4-difluorophenyl)ethyl]amino]pyrimidine-5-carbonitrile;2,2,2-trifluoroacetic acid?
2-[[2-amino-1-(2,4-difluorophenyl)ethyl]amino]pyrimidine-5-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 389.28 g/mol, XLogP of 2.37, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-1-(2,4-difluorophenyl)ethyl]amino]pyrimidine-5-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 135321035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).