2-[[2-(3,4-difluoroanilino)-6-methylpyrimidin-4-yl]amino]ethanol

C13H14F2N4O — CID 134158275

IUPAC2-[[2-(3,4-difluoroanilino)-6-methylpyrimidin-4-yl]amino]ethanol
SMILESCc1cc(NCCO)nc(Nc2ccc(F)c(F)c2)n1
InChIInChI=1S/C13H14F2N4O/c1-8-6-12(16-4-5-20)19-13(17-8)18-9-2-3-10(14)11(15)7-9/h2-3,6-7,20H,4-5H2,1H3,(H2,16,17,18,19)
InChIKeyWZSVDHRNNCSAQL-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.21
Rot. Bonds5

About 2-[[2-(3,4-difluoroanilino)-6-methylpyrimidin-4-yl]amino]ethanol

2-[[2-(3,4-difluoroanilino)-6-methylpyrimidin-4-yl]amino]ethanol (PubChem CID 134158275) has the molecular formula C13H14F2N4O and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-[[2-(3,4-difluoroanilino)-6-methylpyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[2-(3,4-difluoroanilino)-6-methylpyrimidin-4-yl]amino]ethanol
PubChem CID134158275
Molecular FormulaC13H14F2N4O
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name2-[[2-(3,4-difluoroanilino)-6-methylpyrimidin-4-yl]amino]ethanol
SMILESCc1cc(NCCO)nc(Nc2ccc(F)c(F)c2)n1
InChIInChI=1S/C13H14F2N4O/c1-8-6-12(16-4-5-20)19-13(17-8)18-9-2-3-10(14)11(15)7-9/h2-3,6-7,20H,4-5H2,1H3,(H2,16,17,18,19)
InChIKeyWZSVDHRNNCSAQL-UHFFFAOYSA-N
XLogP2.21
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[2-(3,4-difluoroanilino)-6-methylpyrimidin-4-yl]amino]ethanol 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-(3,4-difluoroanilino)-6-methylpyrimidin-4-yl]amino]ethanol?
The IUPAC name of 2-[[2-(3,4-difluoroanilino)-6-methylpyrimidin-4-yl]amino]ethanol (CID 134158275) is 2-[[2-(3,4-difluoroanilino)-6-methylpyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 2-[[2-(3,4-difluoroanilino)-6-methylpyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 2-[[2-(3,4-difluoroanilino)-6-methylpyrimidin-4-yl]amino]ethanol is Cc1cc(NCCO)nc(Nc2ccc(F)c(F)c2)n1.
What is the InChIKey of 2-[[2-(3,4-difluoroanilino)-6-methylpyrimidin-4-yl]amino]ethanol?
The InChIKey is WZSVDHRNNCSAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N4O/c1-8-6-12(16-4-5-20)19-13(17-8)18-9-2-3-10(14)11(15)7-9/h2-3,6-7,20H,4-5H2,1H3,(H2,16,17,18,19).
What are the key properties of 2-[[2-(3,4-difluoroanilino)-6-methylpyrimidin-4-yl]amino]ethanol?
2-[[2-(3,4-difluoroanilino)-6-methylpyrimidin-4-yl]amino]ethanol has a molecular weight of 280.28 g/mol, XLogP of 2.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-difluoroanilino)-6-methylpyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 134158275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).