2,2-difluoro-3-[[6-(methylamino)pyrimidin-4-yl]amino]propan-1-ol

C8H12F2N4O — CID 106179313

IUPAC2,2-difluoro-3-[[6-(methylamino)pyrimidin-4-yl]amino]propan-1-ol
SMILESCNc1cc(NCC(F)(F)CO)ncn1
InChIInChI=1S/C8H12F2N4O/c1-11-6-2-7(14-5-13-6)12-3-8(9,10)4-15/h2,5,15H,3-4H2,1H3,(H2,11,12,13,14)
InChIKeyQEDWQZNNJNFUEC-UHFFFAOYSA-N
MW218.21 g/mol
LogP0.56
Rot. Bonds5

About 2,2-difluoro-3-[[6-(methylamino)pyrimidin-4-yl]amino]propan-1-ol

2,2-difluoro-3-[[6-(methylamino)pyrimidin-4-yl]amino]propan-1-ol (PubChem CID 106179313) has the molecular formula C8H12F2N4O and a molecular weight of 218.21 g/mol. Its IUPAC name is 2,2-difluoro-3-[[6-(methylamino)pyrimidin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name2,2-difluoro-3-[[6-(methylamino)pyrimidin-4-yl]amino]propan-1-ol
PubChem CID106179313
Molecular FormulaC8H12F2N4O
Molecular Weight218.21 g/mol
Exact Mass218.10
IUPAC Name2,2-difluoro-3-[[6-(methylamino)pyrimidin-4-yl]amino]propan-1-ol
SMILESCNc1cc(NCC(F)(F)CO)ncn1
InChIInChI=1S/C8H12F2N4O/c1-11-6-2-7(14-5-13-6)12-3-8(9,10)4-15/h2,5,15H,3-4H2,1H3,(H2,11,12,13,14)
InChIKeyQEDWQZNNJNFUEC-UHFFFAOYSA-N
XLogP0.56
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[[6-(methylamino)pyrimidin-4-yl]amino]propan-1-ol?
The IUPAC name of 2,2-difluoro-3-[[6-(methylamino)pyrimidin-4-yl]amino]propan-1-ol (CID 106179313) is 2,2-difluoro-3-[[6-(methylamino)pyrimidin-4-yl]amino]propan-1-ol.
What is the SMILES notation for 2,2-difluoro-3-[[6-(methylamino)pyrimidin-4-yl]amino]propan-1-ol?
The canonical SMILES for 2,2-difluoro-3-[[6-(methylamino)pyrimidin-4-yl]amino]propan-1-ol is CNc1cc(NCC(F)(F)CO)ncn1.
What is the InChIKey of 2,2-difluoro-3-[[6-(methylamino)pyrimidin-4-yl]amino]propan-1-ol?
The InChIKey is QEDWQZNNJNFUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2N4O/c1-11-6-2-7(14-5-13-6)12-3-8(9,10)4-15/h2,5,15H,3-4H2,1H3,(H2,11,12,13,14).
What are the key properties of 2,2-difluoro-3-[[6-(methylamino)pyrimidin-4-yl]amino]propan-1-ol?
2,2-difluoro-3-[[6-(methylamino)pyrimidin-4-yl]amino]propan-1-ol has a molecular weight of 218.21 g/mol, XLogP of 0.56, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[[6-(methylamino)pyrimidin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 106179313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).