2-(4-benzylpiperazin-1-yl)-N-butyl-N-methylpyrimidin-4-amine

C20H29N5 — CID 112896327

IUPAC2-(4-benzylpiperazin-1-yl)-N-butyl-N-methylpyrimidin-4-amine
SMILESCCCCN(C)c1ccnc(N2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C20H29N5/c1-3-4-12-23(2)19-10-11-21-20(22-19)25-15-13-24(14-16-25)17-18-8-6-5-7-9-18/h5-11H,3-4,12-17H2,1-2H3
InChIKeyITGFLTRWMQIQDA-UHFFFAOYSA-N
MW339.49 g/mol
LogP3.04
Rot. Bonds7

About 2-(4-benzylpiperazin-1-yl)-N-butyl-N-methylpyrimidin-4-amine

2-(4-benzylpiperazin-1-yl)-N-butyl-N-methylpyrimidin-4-amine (PubChem CID 112896327) has the molecular formula C20H29N5 and a molecular weight of 339.49 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-N-butyl-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-N-butyl-N-methylpyrimidin-4-amine
PubChem CID112896327
Molecular FormulaC20H29N5
Molecular Weight339.49 g/mol
Exact Mass339.24
IUPAC Name2-(4-benzylpiperazin-1-yl)-N-butyl-N-methylpyrimidin-4-amine
SMILESCCCCN(C)c1ccnc(N2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C20H29N5/c1-3-4-12-23(2)19-10-11-21-20(22-19)25-15-13-24(14-16-25)17-18-8-6-5-7-9-18/h5-11H,3-4,12-17H2,1-2H3
InChIKeyITGFLTRWMQIQDA-UHFFFAOYSA-N
XLogP3.04
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.49
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-benzylpiperazin-1-yl)-N-butyl-N,6-dimethylpyrimidin-4-amine
CID 112922133
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-butyl-N-methylpyrimidin-4-amine
CID 112898084
N-butyl-2-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylpyrimidin-4-amine
CID 112898403
N,N-dimethyl-2-[4-(2-phenylethyl)piperazin-1-yl]pyrimidin-4-amine
CID 166603212
2-(4-ethylpiperazin-1-yl)-N-methyl-N-(2-pyridin-4-ylethyl)pyrimidin-4-amine
CID 112888401
N-butyl-2-(2,3-dihydroindol-1-yl)-N-methylpyrimidin-4-amine
CID 112900573
2-(4-benzylpiperazin-1-yl)-N-pentylpyrimidine-4-carboxamide
CID 109309418
2-(4-benzylpiperazin-1-yl)-N,N-diethylpyrimidine-4-carboxamide
CID 109309414
N-benzyl-N-methyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-4-amine
CID 112890827
2,4,6-tris(4-benzylpiperazin-1-yl)-1,3,5-triazine
CID 3393793
2-(4-ethylpiperazin-1-yl)-N,N-dimethylpyrimidin-4-amine
CID 133365840
N-benzyl-2-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylpyrimidin-4-amine
CID 112890826

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-butyl-N-methylpyrimidin-4-amine?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-butyl-N-methylpyrimidin-4-amine (CID 112896327) is 2-(4-benzylpiperazin-1-yl)-N-butyl-N-methylpyrimidin-4-amine.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-N-butyl-N-methylpyrimidin-4-amine?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-N-butyl-N-methylpyrimidin-4-amine is CCCCN(C)c1ccnc(N2CCN(Cc3ccccc3)CC2)n1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-N-butyl-N-methylpyrimidin-4-amine?
The InChIKey is ITGFLTRWMQIQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5/c1-3-4-12-23(2)19-10-11-21-20(22-19)25-15-13-24(14-16-25)17-18-8-6-5-7-9-18/h5-11H,3-4,12-17H2,1-2H3.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-N-butyl-N-methylpyrimidin-4-amine?
2-(4-benzylpiperazin-1-yl)-N-butyl-N-methylpyrimidin-4-amine has a molecular weight of 339.49 g/mol, XLogP of 3.04, 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-methylpyrimidin-4-amine is sourced from PubChem (CID 112896327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).