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

C13H20F2N4O2 — CID 138053394

IUPAC2,2-difluoro-3-[4-[6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-ol
SMILESCOCc1cc(N2CCN(CC(F)(F)CO)CC2)ncn1
InChIInChI=1S/C13H20F2N4O2/c1-21-7-11-6-12(17-10-16-11)19-4-2-18(3-5-19)8-13(14,15)9-20/h6,10,20H,2-5,7-9H2,1H3
InChIKeyXHOAGRJHNLBUQG-UHFFFAOYSA-N
MW302.33 g/mol
LogP0.37
Rot. Bonds6

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

2,2-difluoro-3-[4-[6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-ol (PubChem CID 138053394) has the molecular formula C13H20F2N4O2 and a molecular weight of 302.33 g/mol. Its IUPAC name is 2,2-difluoro-3-[4-[6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-ol.

Molecular Properties

Compound Name2,2-difluoro-3-[4-[6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-ol
PubChem CID138053394
Molecular FormulaC13H20F2N4O2
Molecular Weight302.33 g/mol
Exact Mass302.16
IUPAC Name2,2-difluoro-3-[4-[6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-ol
SMILESCOCc1cc(N2CCN(CC(F)(F)CO)CC2)ncn1
InChIInChI=1S/C13H20F2N4O2/c1-21-7-11-6-12(17-10-16-11)19-4-2-18(3-5-19)8-13(14,15)9-20/h6,10,20H,2-5,7-9H2,1H3
InChIKeyXHOAGRJHNLBUQG-UHFFFAOYSA-N
XLogP0.37
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[4-[6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-ol?
The IUPAC name of 2,2-difluoro-3-[4-[6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-ol (CID 138053394) is 2,2-difluoro-3-[4-[6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-ol.
What is the SMILES notation for 2,2-difluoro-3-[4-[6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-ol?
The canonical SMILES for 2,2-difluoro-3-[4-[6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-ol is COCc1cc(N2CCN(CC(F)(F)CO)CC2)ncn1.
What is the InChIKey of 2,2-difluoro-3-[4-[6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-ol?
The InChIKey is XHOAGRJHNLBUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N4O2/c1-21-7-11-6-12(17-10-16-11)19-4-2-18(3-5-19)8-13(14,15)9-20/h6,10,20H,2-5,7-9H2,1H3.
What are the key properties of 2,2-difluoro-3-[4-[6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-ol?
2,2-difluoro-3-[4-[6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-ol has a molecular weight of 302.33 g/mol, XLogP of 0.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[4-[6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-ol is sourced from PubChem (CID 138053394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).