3-[[5-ethyl-6-(propylamino)pyrimidin-4-yl]amino]-2,2-difluoropropan-1-ol

C12H20F2N4O — CID 106179301

IUPAC3-[[5-ethyl-6-(propylamino)pyrimidin-4-yl]amino]-2,2-difluoropropan-1-ol
SMILESCCCNc1ncnc(NCC(F)(F)CO)c1CC
InChIInChI=1S/C12H20F2N4O/c1-3-5-15-10-9(4-2)11(18-8-17-10)16-6-12(13,14)7-19/h8,19H,3-7H2,1-2H3,(H2,15,16,17,18)
InChIKeyCOHIJPWRINYEKY-UHFFFAOYSA-N
MW274.31 g/mol
LogP1.90
Rot. Bonds8

About 3-[[5-ethyl-6-(propylamino)pyrimidin-4-yl]amino]-2,2-difluoropropan-1-ol

3-[[5-ethyl-6-(propylamino)pyrimidin-4-yl]amino]-2,2-difluoropropan-1-ol (PubChem CID 106179301) has the molecular formula C12H20F2N4O and a molecular weight of 274.31 g/mol. Its IUPAC name is 3-[[5-ethyl-6-(propylamino)pyrimidin-4-yl]amino]-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-[[5-ethyl-6-(propylamino)pyrimidin-4-yl]amino]-2,2-difluoropropan-1-ol
PubChem CID106179301
Molecular FormulaC12H20F2N4O
Molecular Weight274.31 g/mol
Exact Mass274.16
IUPAC Name3-[[5-ethyl-6-(propylamino)pyrimidin-4-yl]amino]-2,2-difluoropropan-1-ol
SMILESCCCNc1ncnc(NCC(F)(F)CO)c1CC
InChIInChI=1S/C12H20F2N4O/c1-3-5-15-10-9(4-2)11(18-8-17-10)16-6-12(13,14)7-19/h8,19H,3-7H2,1-2H3,(H2,15,16,17,18)
InChIKeyCOHIJPWRINYEKY-UHFFFAOYSA-N
XLogP1.90
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-ethyl-6-(propylamino)pyrimidin-4-yl]amino]-2,2-difluoropropan-1-ol?
The IUPAC name of 3-[[5-ethyl-6-(propylamino)pyrimidin-4-yl]amino]-2,2-difluoropropan-1-ol (CID 106179301) is 3-[[5-ethyl-6-(propylamino)pyrimidin-4-yl]amino]-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-[[5-ethyl-6-(propylamino)pyrimidin-4-yl]amino]-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-[[5-ethyl-6-(propylamino)pyrimidin-4-yl]amino]-2,2-difluoropropan-1-ol is CCCNc1ncnc(NCC(F)(F)CO)c1CC.
What is the InChIKey of 3-[[5-ethyl-6-(propylamino)pyrimidin-4-yl]amino]-2,2-difluoropropan-1-ol?
The InChIKey is COHIJPWRINYEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N4O/c1-3-5-15-10-9(4-2)11(18-8-17-10)16-6-12(13,14)7-19/h8,19H,3-7H2,1-2H3,(H2,15,16,17,18).
What are the key properties of 3-[[5-ethyl-6-(propylamino)pyrimidin-4-yl]amino]-2,2-difluoropropan-1-ol?
3-[[5-ethyl-6-(propylamino)pyrimidin-4-yl]amino]-2,2-difluoropropan-1-ol has a molecular weight of 274.31 g/mol, XLogP of 1.90, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-ethyl-6-(propylamino)pyrimidin-4-yl]amino]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 106179301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).