1-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-1-one

C21H28N4O — CID 4542156

IUPAC1-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2nc(C)nc(C)c2Cc2ccc(C)cc2)CC1
InChIInChI=1S/C21H28N4O/c1-5-20(26)24-10-12-25(13-11-24)21-19(16(3)22-17(4)23-21)14-18-8-6-15(2)7-9-18/h6-9H,5,10-14H2,1-4H3
InChIKeyWYXWSCMXBGYSSA-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.05
Rot. Bonds4

About 1-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-1-one

1-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 4542156) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 1-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
PubChem CID4542156
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name1-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2nc(C)nc(C)c2Cc2ccc(C)cc2)CC1
InChIInChI=1S/C21H28N4O/c1-5-20(26)24-10-12-25(13-11-24)21-19(16(3)22-17(4)23-21)14-18-8-6-15(2)7-9-18/h6-9H,5,10-14H2,1-4H3
InChIKeyWYXWSCMXBGYSSA-UHFFFAOYSA-N
XLogP3.05
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-1-one with MolForge

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Related Compounds

1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]propan-1-one
CID 42774971
[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone
CID 3546930
(4-chlorophenyl)-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 4112865
N-tert-butyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide
CID 3881174
2-methoxy-1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 91633061
N-benzyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide
CID 3609310
3-chloro-1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 42777474
(4-butylphenyl)-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 5056987
[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(4-pentylphenyl)methanone
CID 3318799
2-methoxy-1-[4-[6-(methoxymethyl)-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 42811120
1-[4-[2-cyclopropyl-5-[(4-methoxyphenyl)methyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 83286574
2-(4-chlorophenoxy)-1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 3690499

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (CID 4542156) is 1-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(c2nc(C)nc(C)c2Cc2ccc(C)cc2)CC1.
What is the InChIKey of 1-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The InChIKey is WYXWSCMXBGYSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-5-20(26)24-10-12-25(13-11-24)21-19(16(3)22-17(4)23-21)14-18-8-6-15(2)7-9-18/h6-9H,5,10-14H2,1-4H3.
What are the key properties of 1-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
1-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 352.48 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 4542156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).