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

C9H14F2N4O — CID 106179297

IUPAC3-[(6-amino-5-ethylpyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol
SMILESCCc1c(N)ncnc1NCC(F)(F)CO
InChIInChI=1S/C9H14F2N4O/c1-2-6-7(12)14-5-15-8(6)13-3-9(10,11)4-16/h5,16H,2-4H2,1H3,(H3,12,13,14,15)
InChIKeyMPLLQCRLNDWURP-UHFFFAOYSA-N
MW232.23 g/mol
LogP0.66
Rot. Bonds5

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

3-[(6-amino-5-ethylpyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol (PubChem CID 106179297) has the molecular formula C9H14F2N4O and a molecular weight of 232.23 g/mol. Its IUPAC name is 3-[(6-amino-5-ethylpyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-[(6-amino-5-ethylpyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol
PubChem CID106179297
Molecular FormulaC9H14F2N4O
Molecular Weight232.23 g/mol
Exact Mass232.11
IUPAC Name3-[(6-amino-5-ethylpyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol
SMILESCCc1c(N)ncnc1NCC(F)(F)CO
InChIInChI=1S/C9H14F2N4O/c1-2-6-7(12)14-5-15-8(6)13-3-9(10,11)4-16/h5,16H,2-4H2,1H3,(H3,12,13,14,15)
InChIKeyMPLLQCRLNDWURP-UHFFFAOYSA-N
XLogP0.66
TPSA84.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-5-ethylpyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol?
The IUPAC name of 3-[(6-amino-5-ethylpyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol (CID 106179297) is 3-[(6-amino-5-ethylpyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-[(6-amino-5-ethylpyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-[(6-amino-5-ethylpyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol is CCc1c(N)ncnc1NCC(F)(F)CO.
What is the InChIKey of 3-[(6-amino-5-ethylpyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol?
The InChIKey is MPLLQCRLNDWURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2N4O/c1-2-6-7(12)14-5-15-8(6)13-3-9(10,11)4-16/h5,16H,2-4H2,1H3,(H3,12,13,14,15).
What are the key properties of 3-[(6-amino-5-ethylpyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol?
3-[(6-amino-5-ethylpyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol has a molecular weight of 232.23 g/mol, XLogP of 0.66, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-5-ethylpyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 106179297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).