4-(5,6-dimethylpyrimidin-4-yl)-1-[(3-methylphenyl)methyl]piperazin-2-one

C18H22N4O — CID 171324156

IUPAC4-(5,6-dimethylpyrimidin-4-yl)-1-[(3-methylphenyl)methyl]piperazin-2-one
SMILESCc1cccc(CN2CCN(c3ncnc(C)c3C)CC2=O)c1
InChIInChI=1S/C18H22N4O/c1-13-5-4-6-16(9-13)10-21-7-8-22(11-17(21)23)18-14(2)15(3)19-12-20-18/h4-6,9,12H,7-8,10-11H2,1-3H3
InChIKeyYDKCWQCIORWVAE-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.25
Rot. Bonds3

About 4-(5,6-dimethylpyrimidin-4-yl)-1-[(3-methylphenyl)methyl]piperazin-2-one

4-(5,6-dimethylpyrimidin-4-yl)-1-[(3-methylphenyl)methyl]piperazin-2-one (PubChem CID 171324156) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 4-(5,6-dimethylpyrimidin-4-yl)-1-[(3-methylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name4-(5,6-dimethylpyrimidin-4-yl)-1-[(3-methylphenyl)methyl]piperazin-2-one
PubChem CID171324156
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name4-(5,6-dimethylpyrimidin-4-yl)-1-[(3-methylphenyl)methyl]piperazin-2-one
SMILESCc1cccc(CN2CCN(c3ncnc(C)c3C)CC2=O)c1
InChIInChI=1S/C18H22N4O/c1-13-5-4-6-16(9-13)10-21-7-8-22(11-17(21)23)18-14(2)15(3)19-12-20-18/h4-6,9,12H,7-8,10-11H2,1-3H3
InChIKeyYDKCWQCIORWVAE-UHFFFAOYSA-N
XLogP2.25
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4,5-dimethyl-6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidine
CID 154829084
1-[(3,5-dimethylphenyl)methyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-one
CID 70713240
4-[(2R)-2-hydroxypropanoyl]-1-[(3-methylphenyl)methyl]piperazin-2-one
CID 95870160
1-[(3-methylphenyl)methyl]-4-(2-pyrazol-1-ylethyl)piperazin-2-one
CID 171328542
methyl 2-[4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazin-1-yl]pyridine-3-carboxylate
CID 70747461
1-[(3-fluorophenyl)methyl]-4-(6-piperidin-1-ylpyrimidin-4-yl)piperazin-2-one
CID 133353797
1-[(3-methylphenyl)methyl]-4-[(2S)-2-(2-propan-2-ylimidazol-1-yl)propanoyl]piperazin-2-one
CID 97195772
4-(4,6-dimethylpyrimidin-2-yl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
CID 39773361
2-[4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]pyridine-3-carbonitrile
CID 171335654
4-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-1-[(3-methylphenyl)methyl]piperazin-2-one
CID 70781755
4-[2-(4-chlorophenyl)-2-hydroxyacetyl]-1-[(3-methylphenyl)methyl]piperazin-2-one
CID 70782108
1-[(4-methoxyphenyl)methyl]-4-(6-methoxypyrimidin-4-yl)piperazin-2-one
CID 39834353

Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dimethylpyrimidin-4-yl)-1-[(3-methylphenyl)methyl]piperazin-2-one?
The IUPAC name of 4-(5,6-dimethylpyrimidin-4-yl)-1-[(3-methylphenyl)methyl]piperazin-2-one (CID 171324156) is 4-(5,6-dimethylpyrimidin-4-yl)-1-[(3-methylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for 4-(5,6-dimethylpyrimidin-4-yl)-1-[(3-methylphenyl)methyl]piperazin-2-one?
The canonical SMILES for 4-(5,6-dimethylpyrimidin-4-yl)-1-[(3-methylphenyl)methyl]piperazin-2-one is Cc1cccc(CN2CCN(c3ncnc(C)c3C)CC2=O)c1.
What is the InChIKey of 4-(5,6-dimethylpyrimidin-4-yl)-1-[(3-methylphenyl)methyl]piperazin-2-one?
The InChIKey is YDKCWQCIORWVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c1-13-5-4-6-16(9-13)10-21-7-8-22(11-17(21)23)18-14(2)15(3)19-12-20-18/h4-6,9,12H,7-8,10-11H2,1-3H3.
What are the key properties of 4-(5,6-dimethylpyrimidin-4-yl)-1-[(3-methylphenyl)methyl]piperazin-2-one?
4-(5,6-dimethylpyrimidin-4-yl)-1-[(3-methylphenyl)methyl]piperazin-2-one has a molecular weight of 310.40 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dimethylpyrimidin-4-yl)-1-[(3-methylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 171324156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).