2-(4-benzylpiperazin-1-yl)-4,5-dimethyl-1H-pyrimidin-6-one

C17H22N4O — CID 135491353

IUPAC2-(4-benzylpiperazin-1-yl)-4,5-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(N2CCN(Cc3ccccc3)CC2)[nH]c(=O)c1C
InChIInChI=1S/C17H22N4O/c1-13-14(2)18-17(19-16(13)22)21-10-8-20(9-11-21)12-15-6-4-3-5-7-15/h3-7H,8-12H2,1-2H3,(H,18,19,22)
InChIKeyMLELGFHIAQNRGD-UHFFFAOYSA-N
MW298.39 g/mol
LogP1.71
Rot. Bonds3

About 2-(4-benzylpiperazin-1-yl)-4,5-dimethyl-1H-pyrimidin-6-one

2-(4-benzylpiperazin-1-yl)-4,5-dimethyl-1H-pyrimidin-6-one (PubChem CID 135491353) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-4,5-dimethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-4,5-dimethyl-1H-pyrimidin-6-one
PubChem CID135491353
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name2-(4-benzylpiperazin-1-yl)-4,5-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(N2CCN(Cc3ccccc3)CC2)[nH]c(=O)c1C
InChIInChI=1S/C17H22N4O/c1-13-14(2)18-17(19-16(13)22)21-10-8-20(9-11-21)12-15-6-4-3-5-7-15/h3-7H,8-12H2,1-2H3,(H,18,19,22)
InChIKeyMLELGFHIAQNRGD-UHFFFAOYSA-N
XLogP1.71
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-4,5-dimethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-4,5-dimethyl-1H-pyrimidin-6-one (CID 135491353) is 2-(4-benzylpiperazin-1-yl)-4,5-dimethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-4,5-dimethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-4,5-dimethyl-1H-pyrimidin-6-one is Cc1nc(N2CCN(Cc3ccccc3)CC2)[nH]c(=O)c1C.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-4,5-dimethyl-1H-pyrimidin-6-one?
The InChIKey is MLELGFHIAQNRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-13-14(2)18-17(19-16(13)22)21-10-8-20(9-11-21)12-15-6-4-3-5-7-15/h3-7H,8-12H2,1-2H3,(H,18,19,22).
What are the key properties of 2-(4-benzylpiperazin-1-yl)-4,5-dimethyl-1H-pyrimidin-6-one?
2-(4-benzylpiperazin-1-yl)-4,5-dimethyl-1H-pyrimidin-6-one has a molecular weight of 298.39 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-4,5-dimethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135491353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).