2-(4-benzylpiperazin-1-yl)-N-butyl-N,6-dimethylpyrimidin-4-amine

C21H31N5 — CID 112922133

IUPAC2-(4-benzylpiperazin-1-yl)-N-butyl-N,6-dimethylpyrimidin-4-amine
SMILESCCCCN(C)c1cc(C)nc(N2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C21H31N5/c1-4-5-11-24(3)20-16-18(2)22-21(23-20)26-14-12-25(13-15-26)17-19-9-7-6-8-10-19/h6-10,16H,4-5,11-15,17H2,1-3H3
InChIKeyCVKQFWCANHGWKA-UHFFFAOYSA-N
MW353.51 g/mol
LogP3.34
Rot. Bonds7

About 2-(4-benzylpiperazin-1-yl)-N-butyl-N,6-dimethylpyrimidin-4-amine

2-(4-benzylpiperazin-1-yl)-N-butyl-N,6-dimethylpyrimidin-4-amine (PubChem CID 112922133) has the molecular formula C21H31N5 and a molecular weight of 353.51 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-N-butyl-N,6-dimethylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-N-butyl-N,6-dimethylpyrimidin-4-amine
PubChem CID112922133
Molecular FormulaC21H31N5
Molecular Weight353.51 g/mol
Exact Mass353.26
IUPAC Name2-(4-benzylpiperazin-1-yl)-N-butyl-N,6-dimethylpyrimidin-4-amine
SMILESCCCCN(C)c1cc(C)nc(N2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C21H31N5/c1-4-5-11-24(3)20-16-18(2)22-21(23-20)26-14-12-25(13-15-26)17-19-9-7-6-8-10-19/h6-10,16H,4-5,11-15,17H2,1-3H3
InChIKeyCVKQFWCANHGWKA-UHFFFAOYSA-N
XLogP3.34
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-benzylpiperazin-1-yl)-N-butyl-N-methylpyrimidin-4-amine
CID 112896327
N-butyl-2-[4-(3-chlorophenyl)piperazin-1-yl]-N,6-dimethylpyrimidin-4-amine
CID 112923626
N-butyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]-N,6-dimethylpyrimidin-4-amine
CID 112925591
(4-benzylpiperazin-1-yl)-[2-[butyl(methyl)amino]-6-methylpyrimidin-4-yl]methanone
CID 109331519
2-(4-benzylpiperazin-1-yl)-6-methyl-N-propylpyrimidin-4-amine
CID 112906857
N-benzyl-N,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 112909437
2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-N,N,6-trimethylpyrimidin-4-amine
CID 146074499
2,4,6-tris(4-benzylpiperazin-1-yl)-1,3,5-triazine
CID 3393793
1-[2-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-4-yl]azepane
CID 112922137
ethyl 2-(4-benzylpiperazin-1-yl)-6-methylpyrimidine-4-carboxylate
CID 17067460
2-(4-benzylpiperazin-1-yl)-6-methyl-N-prop-2-enylpyrimidin-4-amine
CID 112907733
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-butyl-N-methylpyrimidin-4-amine
CID 112898084

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-butyl-N,6-dimethylpyrimidin-4-amine?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-butyl-N,6-dimethylpyrimidin-4-amine (CID 112922133) is 2-(4-benzylpiperazin-1-yl)-N-butyl-N,6-dimethylpyrimidin-4-amine.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-N-butyl-N,6-dimethylpyrimidin-4-amine?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-N-butyl-N,6-dimethylpyrimidin-4-amine is CCCCN(C)c1cc(C)nc(N2CCN(Cc3ccccc3)CC2)n1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-N-butyl-N,6-dimethylpyrimidin-4-amine?
The InChIKey is CVKQFWCANHGWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5/c1-4-5-11-24(3)20-16-18(2)22-21(23-20)26-14-12-25(13-15-26)17-19-9-7-6-8-10-19/h6-10,16H,4-5,11-15,17H2,1-3H3.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-N-butyl-N,6-dimethylpyrimidin-4-amine?
2-(4-benzylpiperazin-1-yl)-N-butyl-N,6-dimethylpyrimidin-4-amine has a molecular weight of 353.51 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-N-butyl-N,6-dimethylpyrimidin-4-amine is sourced from PubChem (CID 112922133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).