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

C10H15ClN8O2 — CID 56851189

IUPAC6-methyl-4-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]pyrimidine-2,4-diamine;hydrochloride
SMILESCc1cc(NCCCn2cnc([N+](=O)[O-])n2)nc(N)n1.Cl
InChIInChI=1S/C10H14N8O2.ClH/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);1H
InChIKeyPSVXLAQMQIBIEJ-UHFFFAOYSA-N
MW314.74 g/mol
LogP0.79
Rot. Bonds6

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

6-methyl-4-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]pyrimidine-2,4-diamine;hydrochloride (PubChem CID 56851189) has the molecular formula C10H15ClN8O2 and a molecular weight of 314.74 g/mol. Its IUPAC name is 6-methyl-4-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]pyrimidine-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name6-methyl-4-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]pyrimidine-2,4-diamine;hydrochloride
PubChem CID56851189
Molecular FormulaC10H15ClN8O2
Molecular Weight314.74 g/mol
Exact Mass314.10
IUPAC Name6-methyl-4-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]pyrimidine-2,4-diamine;hydrochloride
SMILESCc1cc(NCCCn2cnc([N+](=O)[O-])n2)nc(N)n1.Cl
InChIInChI=1S/C10H14N8O2.ClH/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);1H
InChIKeyPSVXLAQMQIBIEJ-UHFFFAOYSA-N
XLogP0.79
TPSA137.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.74
LogP ≤ 50.79
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;hydrochloride?
The IUPAC name of 6-methyl-4-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]pyrimidine-2,4-diamine;hydrochloride (CID 56851189) is 6-methyl-4-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]pyrimidine-2,4-diamine;hydrochloride.
What is the SMILES notation for 6-methyl-4-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]pyrimidine-2,4-diamine;hydrochloride?
The canonical SMILES for 6-methyl-4-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]pyrimidine-2,4-diamine;hydrochloride is Cc1cc(NCCCn2cnc([N+](=O)[O-])n2)nc(N)n1.Cl.
What is the InChIKey of 6-methyl-4-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]pyrimidine-2,4-diamine;hydrochloride?
The InChIKey is PSVXLAQMQIBIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N8O2.ClH/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);1H.
What are the key properties of 6-methyl-4-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]pyrimidine-2,4-diamine;hydrochloride?
6-methyl-4-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]pyrimidine-2,4-diamine;hydrochloride has a molecular weight of 314.74 g/mol, XLogP of 0.79, 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;hydrochloride is sourced from PubChem (CID 56851189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).