N-butyl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidin-4-amine

C21H31N5 — CID 112908138

IUPACN-butyl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidin-4-amine
SMILESCCCCNc1cc(C)nc(N2CCN(c3cccc(C)c3C)CC2)n1
InChIInChI=1S/C21H31N5/c1-5-6-10-22-20-15-17(3)23-21(24-20)26-13-11-25(12-14-26)19-9-7-8-16(2)18(19)4/h7-9,15H,5-6,10-14H2,1-4H3,(H,22,23,24)
InChIKeyCKHJXRYUHREYER-UHFFFAOYSA-N
MW353.51 g/mol
LogP3.94
Rot. Bonds6

About N-butyl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidin-4-amine

N-butyl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidin-4-amine (PubChem CID 112908138) has the molecular formula C21H31N5 and a molecular weight of 353.51 g/mol. Its IUPAC name is N-butyl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-butyl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidin-4-amine
PubChem CID112908138
Molecular FormulaC21H31N5
Molecular Weight353.51 g/mol
Exact Mass353.26
IUPAC NameN-butyl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidin-4-amine
SMILESCCCCNc1cc(C)nc(N2CCN(c3cccc(C)c3C)CC2)n1
InChIInChI=1S/C21H31N5/c1-5-6-10-22-20-15-17(3)23-21(24-20)26-13-11-25(12-14-26)19-9-7-8-16(2)18(19)4/h7-9,15H,5-6,10-14H2,1-4H3,(H,22,23,24)
InChIKeyCKHJXRYUHREYER-UHFFFAOYSA-N
XLogP3.94
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methyl-N-(2-methylphenyl)pyrimidin-4-amine
CID 112923590
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-4-amine
CID 112923592
6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methyl-N-propylpyrimidin-4-amine
CID 112867227
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-fluorophenyl)-6-methylpyrimidin-4-amine
CID 112923595
6-methyl-2-(4-methylpiperazin-1-yl)-N-propylpyrimidin-4-amine
CID 62191776
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 112913469
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 110383480
2-(4-benzylpiperazin-1-yl)-6-methyl-N-propylpyrimidin-4-amine
CID 112906857
N-(3-methoxypropyl)-6-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112911741
N-(2-methoxyethyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-methylpyrimidin-4-amine
CID 112911371
2-[4-(2-fluorophenyl)piperazin-1-yl]-6-methyl-N-(3-methylbutyl)pyrimidin-4-amine
CID 112923684
N-butan-2-yl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidine-4-carboxamide
CID 109321427

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidin-4-amine?
The IUPAC name of N-butyl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidin-4-amine (CID 112908138) is N-butyl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidin-4-amine.
What is the SMILES notation for N-butyl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidin-4-amine?
The canonical SMILES for N-butyl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidin-4-amine is CCCCNc1cc(C)nc(N2CCN(c3cccc(C)c3C)CC2)n1.
What is the InChIKey of N-butyl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidin-4-amine?
The InChIKey is CKHJXRYUHREYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5/c1-5-6-10-22-20-15-17(3)23-21(24-20)26-13-11-25(12-14-26)19-9-7-8-16(2)18(19)4/h7-9,15H,5-6,10-14H2,1-4H3,(H,22,23,24).
What are the key properties of N-butyl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidin-4-amine?
N-butyl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidin-4-amine has a molecular weight of 353.51 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidin-4-amine is sourced from PubChem (CID 112908138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).