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

C14H23N7 — CID 135271031

IUPAC4-N-butyl-6-methyl-5-[3-(1,2,4-triazol-1-yl)propyl]pyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)nc(C)c1CCCn1cncn1
InChIInChI=1S/C14H23N7/c1-3-4-7-17-13-12(11(2)19-14(15)20-13)6-5-8-21-10-16-9-18-21/h9-10H,3-8H2,1-2H3,(H3,15,17,19,20)
InChIKeyDANRWCWGDHTZPU-UHFFFAOYSA-N
MW289.39 g/mol
LogP1.80
Rot. Bonds8

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

4-N-butyl-6-methyl-5-[3-(1,2,4-triazol-1-yl)propyl]pyrimidine-2,4-diamine (PubChem CID 135271031) has the molecular formula C14H23N7 and a molecular weight of 289.39 g/mol. Its IUPAC name is 4-N-butyl-6-methyl-5-[3-(1,2,4-triazol-1-yl)propyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-6-methyl-5-[3-(1,2,4-triazol-1-yl)propyl]pyrimidine-2,4-diamine
PubChem CID135271031
Molecular FormulaC14H23N7
Molecular Weight289.39 g/mol
Exact Mass289.20
IUPAC Name4-N-butyl-6-methyl-5-[3-(1,2,4-triazol-1-yl)propyl]pyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)nc(C)c1CCCn1cncn1
InChIInChI=1S/C14H23N7/c1-3-4-7-17-13-12(11(2)19-14(15)20-13)6-5-8-21-10-16-9-18-21/h9-10H,3-8H2,1-2H3,(H3,15,17,19,20)
InChIKeyDANRWCWGDHTZPU-UHFFFAOYSA-N
XLogP1.80
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.39
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(1,2,4-triazol-1-yl)propyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-butyl-6-methyl-5-[3-(1,2,4-triazol-1-yl)propyl]pyrimidine-2,4-diamine (CID 135271031) is 4-N-butyl-6-methyl-5-[3-(1,2,4-triazol-1-yl)propyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-butyl-6-methyl-5-[3-(1,2,4-triazol-1-yl)propyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-butyl-6-methyl-5-[3-(1,2,4-triazol-1-yl)propyl]pyrimidine-2,4-diamine is CCCCNc1nc(N)nc(C)c1CCCn1cncn1.
What is the InChIKey of 4-N-butyl-6-methyl-5-[3-(1,2,4-triazol-1-yl)propyl]pyrimidine-2,4-diamine?
The InChIKey is DANRWCWGDHTZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N7/c1-3-4-7-17-13-12(11(2)19-14(15)20-13)6-5-8-21-10-16-9-18-21/h9-10H,3-8H2,1-2H3,(H3,15,17,19,20).
What are the key properties of 4-N-butyl-6-methyl-5-[3-(1,2,4-triazol-1-yl)propyl]pyrimidine-2,4-diamine?
4-N-butyl-6-methyl-5-[3-(1,2,4-triazol-1-yl)propyl]pyrimidine-2,4-diamine has a molecular weight of 289.39 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-6-methyl-5-[3-(1,2,4-triazol-1-yl)propyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 135271031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).