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

C10H14N8O2 — CID 56851190

IUPAC6-methyl-4-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]pyrimidine-2,4-diamine
SMILESCc1cc(NCCCn2cnc([N+](=O)[O-])n2)nc(N)n1
InChIInChI=1S/C10H14N8O2/c1-7-5-8(15-9(11)14-7)12-3-2-4-17-6-13-10(16-17)18(19)20/h5-6H,2-4H2,1H3,(H3,11,12,14,15)
InChIKeyAGCWZGSBTFZHOO-UHFFFAOYSA-N
MW278.28 g/mol
LogP0.37
Rot. Bonds6

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

6-methyl-4-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]pyrimidine-2,4-diamine (PubChem CID 56851190) has the molecular formula C10H14N8O2 and a molecular weight of 278.28 g/mol. Its IUPAC name is 6-methyl-4-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-methyl-4-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]pyrimidine-2,4-diamine
PubChem CID56851190
Molecular FormulaC10H14N8O2
Molecular Weight278.28 g/mol
Exact Mass278.12
IUPAC Name6-methyl-4-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]pyrimidine-2,4-diamine
SMILESCc1cc(NCCCn2cnc([N+](=O)[O-])n2)nc(N)n1
InChIInChI=1S/C10H14N8O2/c1-7-5-8(15-9(11)14-7)12-3-2-4-17-6-13-10(16-17)18(19)20/h5-6H,2-4H2,1H3,(H3,11,12,14,15)
InChIKeyAGCWZGSBTFZHOO-UHFFFAOYSA-N
XLogP0.37
TPSA137.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-methyl-4-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]pyrimidine-2,4-diamine (CID 56851190) is 6-methyl-4-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-methyl-4-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-methyl-4-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]pyrimidine-2,4-diamine is Cc1cc(NCCCn2cnc([N+](=O)[O-])n2)nc(N)n1.
What is the InChIKey of 6-methyl-4-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]pyrimidine-2,4-diamine?
The InChIKey is AGCWZGSBTFZHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N8O2/c1-7-5-8(15-9(11)14-7)12-3-2-4-17-6-13-10(16-17)18(19)20/h5-6H,2-4H2,1H3,(H3,11,12,14,15).
What are the key properties of 6-methyl-4-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]pyrimidine-2,4-diamine?
6-methyl-4-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]pyrimidine-2,4-diamine has a molecular weight of 278.28 g/mol, XLogP of 0.37, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 56851190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).