N-butyl-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine

C13H23N5 — CID 58227143

IUPACN-butyl-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine
SMILESCCCCNc1nccc(N2CCN(C)CC2)n1
InChIInChI=1S/C13H23N5/c1-3-4-6-14-13-15-7-5-12(16-13)18-10-8-17(2)9-11-18/h5,7H,3-4,6,8-11H2,1-2H3,(H,14,15,16)
InChIKeyQLBSQTJGCWXOKH-UHFFFAOYSA-N
MW249.36 g/mol
LogP1.44
Rot. Bonds5

About N-butyl-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine

N-butyl-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine (PubChem CID 58227143) has the molecular formula C13H23N5 and a molecular weight of 249.36 g/mol. Its IUPAC name is N-butyl-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-butyl-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine
PubChem CID58227143
Molecular FormulaC13H23N5
Molecular Weight249.36 g/mol
Exact Mass249.20
IUPAC NameN-butyl-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine
SMILESCCCCNc1nccc(N2CCN(C)CC2)n1
InChIInChI=1S/C13H23N5/c1-3-4-6-14-13-15-7-5-12(16-13)18-10-8-17(2)9-11-18/h5,7H,3-4,6,8-11H2,1-2H3,(H,14,15,16)
InChIKeyQLBSQTJGCWXOKH-UHFFFAOYSA-N
XLogP1.44
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 51.44
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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Frequently Asked Questions

What is the IUPAC name of N-butyl-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine?
The IUPAC name of N-butyl-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine (CID 58227143) is N-butyl-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine.
What is the SMILES notation for N-butyl-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine?
The canonical SMILES for N-butyl-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine is CCCCNc1nccc(N2CCN(C)CC2)n1.
What is the InChIKey of N-butyl-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine?
The InChIKey is QLBSQTJGCWXOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5/c1-3-4-6-14-13-15-7-5-12(16-13)18-10-8-17(2)9-11-18/h5,7H,3-4,6,8-11H2,1-2H3,(H,14,15,16).
What are the key properties of N-butyl-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine?
N-butyl-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine has a molecular weight of 249.36 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine is sourced from PubChem (CID 58227143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).