4-[4-[(2,6-dimethylphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one

C17H22N4O — CID 135879444

IUPAC4-[4-[(2,6-dimethylphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one
SMILESCc1cccc(C)c1CN1CCN(c2cc(=O)[nH]cn2)CC1
InChIInChI=1S/C17H22N4O/c1-13-4-3-5-14(2)15(13)11-20-6-8-21(9-7-20)16-10-17(22)19-12-18-16/h3-5,10,12H,6-9,11H2,1-2H3,(H,18,19,22)
InChIKeyWWTUTFSHOUEEAK-UHFFFAOYSA-N
MW298.39 g/mol
LogP1.71
Rot. Bonds3

About 4-[4-[(2,6-dimethylphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one

4-[4-[(2,6-dimethylphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one (PubChem CID 135879444) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 4-[4-[(2,6-dimethylphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[4-[(2,6-dimethylphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one
PubChem CID135879444
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name4-[4-[(2,6-dimethylphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one
SMILESCc1cccc(C)c1CN1CCN(c2cc(=O)[nH]cn2)CC1
InChIInChI=1S/C17H22N4O/c1-13-4-3-5-14(2)15(13)11-20-6-8-21(9-7-20)16-10-17(22)19-12-18-16/h3-5,10,12H,6-9,11H2,1-2H3,(H,18,19,22)
InChIKeyWWTUTFSHOUEEAK-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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Related Compounds

4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one
CID 171323759
2-[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]ethanethioamide
CID 136973223
4-[4-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one
CID 135879443
4-[4-(3-amino-2-pyridinyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 136979374
2-[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile
CID 171327180
4-(4-ethoxypiperidin-1-yl)-1H-pyrimidin-6-one
CID 136957566
4-ethyl-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid
CID 136958851
4-(3-ethylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136957515
4-(3-ethyl-4-methylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 136957880
4-[4-(aminomethyl)-4-methylsulfanylpiperidin-1-yl]-1H-pyrimidin-6-one
CID 136972894
5-fluoro-2-hydroxybenzaldehyde;4-[4-[(5-fluoro-2-hydroxyphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one;4-piperazin-1-yl-1H-pyrimidin-6-one
CID 162255367
4-[3-(ethylaminomethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136989738

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2,6-dimethylphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[4-[(2,6-dimethylphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one (CID 135879444) is 4-[4-[(2,6-dimethylphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[4-[(2,6-dimethylphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[4-[(2,6-dimethylphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one is Cc1cccc(C)c1CN1CCN(c2cc(=O)[nH]cn2)CC1.
What is the InChIKey of 4-[4-[(2,6-dimethylphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one?
The InChIKey is WWTUTFSHOUEEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-13-4-3-5-14(2)15(13)11-20-6-8-21(9-7-20)16-10-17(22)19-12-18-16/h3-5,10,12H,6-9,11H2,1-2H3,(H,18,19,22).
What are the key properties of 4-[4-[(2,6-dimethylphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one?
4-[4-[(2,6-dimethylphenyl)methyl]piperazin-1-yl]-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 4-[4-[(2,6-dimethylphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135879444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).