4-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-6-(3-methylpyrazol-1-yl)pyrimidine

C21H26N6 — CID 166605541

IUPAC4-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-6-(3-methylpyrazol-1-yl)pyrimidine
SMILESCc1ccc(CN2CCN(c3cc(-n4ccc(C)n4)ncn3)CC2)c(C)c1
InChIInChI=1S/C21H26N6/c1-16-4-5-19(17(2)12-16)14-25-8-10-26(11-9-25)20-13-21(23-15-22-20)27-7-6-18(3)24-27/h4-7,12-13,15H,8-11,14H2,1-3H3
InChIKeyXDMBTNICPBFBQF-UHFFFAOYSA-N
MW362.48 g/mol
LogP2.91
Rot. Bonds4

About 4-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-6-(3-methylpyrazol-1-yl)pyrimidine

4-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-6-(3-methylpyrazol-1-yl)pyrimidine (PubChem CID 166605541) has the molecular formula C21H26N6 and a molecular weight of 362.48 g/mol. Its IUPAC name is 4-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-6-(3-methylpyrazol-1-yl)pyrimidine.

Molecular Properties

Compound Name4-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-6-(3-methylpyrazol-1-yl)pyrimidine
PubChem CID166605541
Molecular FormulaC21H26N6
Molecular Weight362.48 g/mol
Exact Mass362.22
IUPAC Name4-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-6-(3-methylpyrazol-1-yl)pyrimidine
SMILESCc1ccc(CN2CCN(c3cc(-n4ccc(C)n4)ncn3)CC2)c(C)c1
InChIInChI=1S/C21H26N6/c1-16-4-5-19(17(2)12-16)14-25-8-10-26(11-9-25)20-13-21(23-15-22-20)27-7-6-18(3)24-27/h4-7,12-13,15H,8-11,14H2,1-3H3
InChIKeyXDMBTNICPBFBQF-UHFFFAOYSA-N
XLogP2.91
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[(2-methoxy-4-pyridinyl)methyl]piperazin-1-yl]-6-(3-methylpyrazol-1-yl)pyrimidine
CID 166605374
2-methyl-5-[[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-1,3,4-oxadiazole
CID 171997908
4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-6-(3-methylpyrazol-1-yl)pyrimidine
CID 166601673
4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-6-(3-methylpyrazol-1-yl)pyrimidine
CID 166601695
2-methyl-6-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyrazine
CID 166601576
(2-methylphenyl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 70704010
4-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]-6-(3-methylpyrazol-1-yl)pyrimidine
CID 56920545
4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-6-(3-methylpyrazol-1-yl)pyrimidine
CID 165433622
3-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyrazine-2-carbonitrile
CID 165434251
N-[(2,4-dimethylphenyl)methyl]-6-piperidin-1-ylpyrimidin-4-amine
CID 133297567
2,2-dimethyl-1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 70704009
2-methyl-4-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile
CID 171334859

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-6-(3-methylpyrazol-1-yl)pyrimidine?
The IUPAC name of 4-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-6-(3-methylpyrazol-1-yl)pyrimidine (CID 166605541) is 4-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-6-(3-methylpyrazol-1-yl)pyrimidine.
What is the SMILES notation for 4-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-6-(3-methylpyrazol-1-yl)pyrimidine?
The canonical SMILES for 4-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-6-(3-methylpyrazol-1-yl)pyrimidine is Cc1ccc(CN2CCN(c3cc(-n4ccc(C)n4)ncn3)CC2)c(C)c1.
What is the InChIKey of 4-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-6-(3-methylpyrazol-1-yl)pyrimidine?
The InChIKey is XDMBTNICPBFBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6/c1-16-4-5-19(17(2)12-16)14-25-8-10-26(11-9-25)20-13-21(23-15-22-20)27-7-6-18(3)24-27/h4-7,12-13,15H,8-11,14H2,1-3H3.
What are the key properties of 4-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-6-(3-methylpyrazol-1-yl)pyrimidine?
4-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-6-(3-methylpyrazol-1-yl)pyrimidine has a molecular weight of 362.48 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-6-(3-methylpyrazol-1-yl)pyrimidine is sourced from PubChem (CID 166605541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).