4-N-butyl-6-methyl-5-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine

C17H31N5 — CID 135271028

IUPAC4-N-butyl-6-methyl-5-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)nc(C)c1CCCN1CCCCC1
InChIInChI=1S/C17H31N5/c1-3-4-10-19-16-15(14(2)20-17(18)21-16)9-8-13-22-11-6-5-7-12-22/h3-13H2,1-2H3,(H3,18,19,20,21)
InChIKeyRVLTWBZRORCSDJ-UHFFFAOYSA-N
MW305.47 g/mol
LogP3.00
Rot. Bonds8

About 4-N-butyl-6-methyl-5-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine

4-N-butyl-6-methyl-5-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine (PubChem CID 135271028) has the molecular formula C17H31N5 and a molecular weight of 305.47 g/mol. Its IUPAC name is 4-N-butyl-6-methyl-5-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-6-methyl-5-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine
PubChem CID135271028
Molecular FormulaC17H31N5
Molecular Weight305.47 g/mol
Exact Mass305.26
IUPAC Name4-N-butyl-6-methyl-5-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)nc(C)c1CCCN1CCCCC1
InChIInChI=1S/C17H31N5/c1-3-4-10-19-16-15(14(2)20-17(18)21-16)9-8-13-22-11-6-5-7-12-22/h3-13H2,1-2H3,(H3,18,19,20,21)
InChIKeyRVLTWBZRORCSDJ-UHFFFAOYSA-N
XLogP3.00
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 53.00
H-Bond Donors ≤ 52
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 4-N-butyl-6-methyl-5-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-butyl-6-methyl-5-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine (CID 135271028) is 4-N-butyl-6-methyl-5-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-butyl-6-methyl-5-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-butyl-6-methyl-5-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine is CCCCNc1nc(N)nc(C)c1CCCN1CCCCC1.
What is the InChIKey of 4-N-butyl-6-methyl-5-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine?
The InChIKey is RVLTWBZRORCSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5/c1-3-4-10-19-16-15(14(2)20-17(18)21-16)9-8-13-22-11-6-5-7-12-22/h3-13H2,1-2H3,(H3,18,19,20,21).
What are the key properties of 4-N-butyl-6-methyl-5-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine?
4-N-butyl-6-methyl-5-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine has a molecular weight of 305.47 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-6-methyl-5-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 135271028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).