4-N-butyl-6-methyl-5-[3-(4-methylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine

C17H32N6 — CID 135271045

IUPAC4-N-butyl-6-methyl-5-[3-(4-methylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)nc(C)c1CCCN1CCN(C)CC1
InChIInChI=1S/C17H32N6/c1-4-5-8-19-16-15(14(2)20-17(18)21-16)7-6-9-23-12-10-22(3)11-13-23/h4-13H2,1-3H3,(H3,18,19,20,21)
InChIKeyVNAJANSTXHVJPX-UHFFFAOYSA-N
MW320.49 g/mol
LogP1.76
Rot. Bonds8

About 4-N-butyl-6-methyl-5-[3-(4-methylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine

4-N-butyl-6-methyl-5-[3-(4-methylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine (PubChem CID 135271045) has the molecular formula C17H32N6 and a molecular weight of 320.49 g/mol. Its IUPAC name is 4-N-butyl-6-methyl-5-[3-(4-methylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-6-methyl-5-[3-(4-methylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine
PubChem CID135271045
Molecular FormulaC17H32N6
Molecular Weight320.49 g/mol
Exact Mass320.27
IUPAC Name4-N-butyl-6-methyl-5-[3-(4-methylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)nc(C)c1CCCN1CCN(C)CC1
InChIInChI=1S/C17H32N6/c1-4-5-8-19-16-15(14(2)20-17(18)21-16)7-6-9-23-12-10-22(3)11-13-23/h4-13H2,1-3H3,(H3,18,19,20,21)
InChIKeyVNAJANSTXHVJPX-UHFFFAOYSA-N
XLogP1.76
TPSA70.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.49
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-N-butyl-6-methyl-5-[3-(4-methylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-butyl-6-methyl-5-[3-(4-methylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine (CID 135271045) is 4-N-butyl-6-methyl-5-[3-(4-methylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-butyl-6-methyl-5-[3-(4-methylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-butyl-6-methyl-5-[3-(4-methylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine is CCCCNc1nc(N)nc(C)c1CCCN1CCN(C)CC1.
What is the InChIKey of 4-N-butyl-6-methyl-5-[3-(4-methylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine?
The InChIKey is VNAJANSTXHVJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N6/c1-4-5-8-19-16-15(14(2)20-17(18)21-16)7-6-9-23-12-10-22(3)11-13-23/h4-13H2,1-3H3,(H3,18,19,20,21).
What are the key properties of 4-N-butyl-6-methyl-5-[3-(4-methylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine?
4-N-butyl-6-methyl-5-[3-(4-methylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine has a molecular weight of 320.49 g/mol, XLogP of 1.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-6-methyl-5-[3-(4-methylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 135271045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).