4-N-butyl-6-[4-(triazol-1-ylmethyl)piperidin-1-yl]pyrimidine-2,4-diamine

C16H26N8 — CID 119050901

IUPAC4-N-butyl-6-[4-(triazol-1-ylmethyl)piperidin-1-yl]pyrimidine-2,4-diamine
SMILESCCCCNc1cc(N2CCC(Cn3ccnn3)CC2)nc(N)n1
InChIInChI=1S/C16H26N8/c1-2-3-6-18-14-11-15(21-16(17)20-14)23-8-4-13(5-9-23)12-24-10-7-19-22-24/h7,10-11,13H,2-6,8-9,12H2,1H3,(H3,17,18,20,21)
InChIKeyLESRJVFDPKBZKA-UHFFFAOYSA-N
MW330.44 g/mol
LogP1.78
Rot. Bonds7

About 4-N-butyl-6-[4-(triazol-1-ylmethyl)piperidin-1-yl]pyrimidine-2,4-diamine

4-N-butyl-6-[4-(triazol-1-ylmethyl)piperidin-1-yl]pyrimidine-2,4-diamine (PubChem CID 119050901) has the molecular formula C16H26N8 and a molecular weight of 330.44 g/mol. Its IUPAC name is 4-N-butyl-6-[4-(triazol-1-ylmethyl)piperidin-1-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-6-[4-(triazol-1-ylmethyl)piperidin-1-yl]pyrimidine-2,4-diamine
PubChem CID119050901
Molecular FormulaC16H26N8
Molecular Weight330.44 g/mol
Exact Mass330.23
IUPAC Name4-N-butyl-6-[4-(triazol-1-ylmethyl)piperidin-1-yl]pyrimidine-2,4-diamine
SMILESCCCCNc1cc(N2CCC(Cn3ccnn3)CC2)nc(N)n1
InChIInChI=1S/C16H26N8/c1-2-3-6-18-14-11-15(21-16(17)20-14)23-8-4-13(5-9-23)12-24-10-7-19-22-24/h7,10-11,13H,2-6,8-9,12H2,1H3,(H3,17,18,20,21)
InChIKeyLESRJVFDPKBZKA-UHFFFAOYSA-N
XLogP1.78
TPSA97.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[4-(triazol-1-ylmethyl)piperidin-1-yl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-butyl-6-[4-(triazol-1-ylmethyl)piperidin-1-yl]pyrimidine-2,4-diamine (CID 119050901) is 4-N-butyl-6-[4-(triazol-1-ylmethyl)piperidin-1-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-butyl-6-[4-(triazol-1-ylmethyl)piperidin-1-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-butyl-6-[4-(triazol-1-ylmethyl)piperidin-1-yl]pyrimidine-2,4-diamine is CCCCNc1cc(N2CCC(Cn3ccnn3)CC2)nc(N)n1.
What is the InChIKey of 4-N-butyl-6-[4-(triazol-1-ylmethyl)piperidin-1-yl]pyrimidine-2,4-diamine?
The InChIKey is LESRJVFDPKBZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N8/c1-2-3-6-18-14-11-15(21-16(17)20-14)23-8-4-13(5-9-23)12-24-10-7-19-22-24/h7,10-11,13H,2-6,8-9,12H2,1H3,(H3,17,18,20,21).
What are the key properties of 4-N-butyl-6-[4-(triazol-1-ylmethyl)piperidin-1-yl]pyrimidine-2,4-diamine?
4-N-butyl-6-[4-(triazol-1-ylmethyl)piperidin-1-yl]pyrimidine-2,4-diamine has a molecular weight of 330.44 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-6-[4-(triazol-1-ylmethyl)piperidin-1-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 119050901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).