2,2-difluoro-3-[[5-propyl-6-(propylamino)pyrimidin-4-yl]amino]propan-1-ol

C13H22F2N4O — CID 106179303

IUPAC2,2-difluoro-3-[[5-propyl-6-(propylamino)pyrimidin-4-yl]amino]propan-1-ol
SMILESCCCNc1ncnc(NCC(F)(F)CO)c1CCC
InChIInChI=1S/C13H22F2N4O/c1-3-5-10-11(16-6-4-2)18-9-19-12(10)17-7-13(14,15)8-20/h9,20H,3-8H2,1-2H3,(H2,16,17,18,19)
InChIKeyWKSUWRCCXKIPCO-UHFFFAOYSA-N
MW288.34 g/mol
LogP2.29
Rot. Bonds9

About 2,2-difluoro-3-[[5-propyl-6-(propylamino)pyrimidin-4-yl]amino]propan-1-ol

2,2-difluoro-3-[[5-propyl-6-(propylamino)pyrimidin-4-yl]amino]propan-1-ol (PubChem CID 106179303) has the molecular formula C13H22F2N4O and a molecular weight of 288.34 g/mol. Its IUPAC name is 2,2-difluoro-3-[[5-propyl-6-(propylamino)pyrimidin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name2,2-difluoro-3-[[5-propyl-6-(propylamino)pyrimidin-4-yl]amino]propan-1-ol
PubChem CID106179303
Molecular FormulaC13H22F2N4O
Molecular Weight288.34 g/mol
Exact Mass288.18
IUPAC Name2,2-difluoro-3-[[5-propyl-6-(propylamino)pyrimidin-4-yl]amino]propan-1-ol
SMILESCCCNc1ncnc(NCC(F)(F)CO)c1CCC
InChIInChI=1S/C13H22F2N4O/c1-3-5-10-11(16-6-4-2)18-9-19-12(10)17-7-13(14,15)8-20/h9,20H,3-8H2,1-2H3,(H2,16,17,18,19)
InChIKeyWKSUWRCCXKIPCO-UHFFFAOYSA-N
XLogP2.29
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.29
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-[[5-propyl-6-(propylamino)pyrimidin-4-yl]amino]propan-1-ol?
The IUPAC name of 2,2-difluoro-3-[[5-propyl-6-(propylamino)pyrimidin-4-yl]amino]propan-1-ol (CID 106179303) is 2,2-difluoro-3-[[5-propyl-6-(propylamino)pyrimidin-4-yl]amino]propan-1-ol.
What is the SMILES notation for 2,2-difluoro-3-[[5-propyl-6-(propylamino)pyrimidin-4-yl]amino]propan-1-ol?
The canonical SMILES for 2,2-difluoro-3-[[5-propyl-6-(propylamino)pyrimidin-4-yl]amino]propan-1-ol is CCCNc1ncnc(NCC(F)(F)CO)c1CCC.
What is the InChIKey of 2,2-difluoro-3-[[5-propyl-6-(propylamino)pyrimidin-4-yl]amino]propan-1-ol?
The InChIKey is WKSUWRCCXKIPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2N4O/c1-3-5-10-11(16-6-4-2)18-9-19-12(10)17-7-13(14,15)8-20/h9,20H,3-8H2,1-2H3,(H2,16,17,18,19).
What are the key properties of 2,2-difluoro-3-[[5-propyl-6-(propylamino)pyrimidin-4-yl]amino]propan-1-ol?
2,2-difluoro-3-[[5-propyl-6-(propylamino)pyrimidin-4-yl]amino]propan-1-ol has a molecular weight of 288.34 g/mol, XLogP of 2.29, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[[5-propyl-6-(propylamino)pyrimidin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 106179303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).