1-[4-[4-(1,1-difluoroethyl)-5-propan-2-ylpyrimidin-2-yl]piperazin-1-yl]ethanone

C15H22F2N4O — CID 155627633

IUPAC1-[4-[4-(1,1-difluoroethyl)-5-propan-2-ylpyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ncc(C(C)C)c(C(C)(F)F)n2)CC1
InChIInChI=1S/C15H22F2N4O/c1-10(2)12-9-18-14(19-13(12)15(4,16)17)21-7-5-20(6-8-21)11(3)22/h9-10H,5-8H2,1-4H3
InChIKeyYNGXXRURSYGMRJ-UHFFFAOYSA-N
MW312.36 g/mol
LogP2.38
Rot. Bonds3

About 1-[4-[4-(1,1-difluoroethyl)-5-propan-2-ylpyrimidin-2-yl]piperazin-1-yl]ethanone

1-[4-[4-(1,1-difluoroethyl)-5-propan-2-ylpyrimidin-2-yl]piperazin-1-yl]ethanone (PubChem CID 155627633) has the molecular formula C15H22F2N4O and a molecular weight of 312.36 g/mol. Its IUPAC name is 1-[4-[4-(1,1-difluoroethyl)-5-propan-2-ylpyrimidin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(1,1-difluoroethyl)-5-propan-2-ylpyrimidin-2-yl]piperazin-1-yl]ethanone
PubChem CID155627633
Molecular FormulaC15H22F2N4O
Molecular Weight312.36 g/mol
Exact Mass312.18
IUPAC Name1-[4-[4-(1,1-difluoroethyl)-5-propan-2-ylpyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ncc(C(C)C)c(C(C)(F)F)n2)CC1
InChIInChI=1S/C15H22F2N4O/c1-10(2)12-9-18-14(19-13(12)15(4,16)17)21-7-5-20(6-8-21)11(3)22/h9-10H,5-8H2,1-4H3
InChIKeyYNGXXRURSYGMRJ-UHFFFAOYSA-N
XLogP2.38
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1,1-difluoroethyl)-5-propan-2-ylpyrimidin-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-(1,1-difluoroethyl)-5-propan-2-ylpyrimidin-2-yl]piperazin-1-yl]ethanone (CID 155627633) is 1-[4-[4-(1,1-difluoroethyl)-5-propan-2-ylpyrimidin-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-(1,1-difluoroethyl)-5-propan-2-ylpyrimidin-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-(1,1-difluoroethyl)-5-propan-2-ylpyrimidin-2-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ncc(C(C)C)c(C(C)(F)F)n2)CC1.
What is the InChIKey of 1-[4-[4-(1,1-difluoroethyl)-5-propan-2-ylpyrimidin-2-yl]piperazin-1-yl]ethanone?
The InChIKey is YNGXXRURSYGMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2N4O/c1-10(2)12-9-18-14(19-13(12)15(4,16)17)21-7-5-20(6-8-21)11(3)22/h9-10H,5-8H2,1-4H3.
What are the key properties of 1-[4-[4-(1,1-difluoroethyl)-5-propan-2-ylpyrimidin-2-yl]piperazin-1-yl]ethanone?
1-[4-[4-(1,1-difluoroethyl)-5-propan-2-ylpyrimidin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 312.36 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(1,1-difluoroethyl)-5-propan-2-ylpyrimidin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 155627633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).