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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Related Compounds

4-Cyclopentyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 24797604
4-Cyclopentyl-6-(piperazin-1-yl)-pyrimidin-2-ylamine
CID 24798144
4-t-Butyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-ylamine
CID 24797775
4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-amine
CID 24992735
4-[(3R)-3-aminopiperidin-1-yl]-6-cyclopentylpyrimidin-2-amine
CID 24994630
4-Tert-butyl-6-(4-ethylpiperazin-1-yl)pyrimidin-2-amine
CID 25128826
4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine
CID 59777309
1-[2-amino-4-(butylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 89752453
4-N,5-dibutyl-6-methylpyrimidine-2,4-diamine
CID 135271003
4-N-butyl-6-methyl-5-pentylpyrimidine-2,4-diamine
CID 135271007
5-[3-(azepan-1-yl)propyl]-4-N-butyl-6-methylpyrimidine-2,4-diamine
CID 135271008
4-N-butyl-5-[3-(dimethylamino)propyl]-6-methylpyrimidine-2,4-diamine
CID 135271012

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).