2-[1-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one

C15H24F2N4O — CID 137097419

IUPAC2-[1-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one
SMILESCCC1CN(C(C)c2nc(C)cc(=O)[nH]2)CCN1CC(F)F
InChIInChI=1S/C15H24F2N4O/c1-4-12-8-20(5-6-21(12)9-13(16)17)11(3)15-18-10(2)7-14(22)19-15/h7,11-13H,4-6,8-9H2,1-3H3,(H,18,19,22)
InChIKeyKWMFCERWIHCLQQ-UHFFFAOYSA-N
MW314.38 g/mol
LogP1.80
Rot. Bonds5

About 2-[1-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one

2-[1-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 137097419) has the molecular formula C15H24F2N4O and a molecular weight of 314.38 g/mol. Its IUPAC name is 2-[1-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[1-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID137097419
Molecular FormulaC15H24F2N4O
Molecular Weight314.38 g/mol
Exact Mass314.19
IUPAC Name2-[1-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one
SMILESCCC1CN(C(C)c2nc(C)cc(=O)[nH]2)CCN1CC(F)F
InChIInChI=1S/C15H24F2N4O/c1-4-12-8-20(5-6-21(12)9-13(16)17)11(3)15-18-10(2)7-14(22)19-15/h7,11-13H,4-6,8-9H2,1-3H3,(H,18,19,22)
InChIKeyKWMFCERWIHCLQQ-UHFFFAOYSA-N
XLogP1.80
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[1-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one (CID 137097419) is 2-[1-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[1-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[1-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one is CCC1CN(C(C)c2nc(C)cc(=O)[nH]2)CCN1CC(F)F.
What is the InChIKey of 2-[1-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is KWMFCERWIHCLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F2N4O/c1-4-12-8-20(5-6-21(12)9-13(16)17)11(3)15-18-10(2)7-14(22)19-15/h7,11-13H,4-6,8-9H2,1-3H3,(H,18,19,22).
What are the key properties of 2-[1-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one?
2-[1-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 314.38 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137097419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).