1-methyl-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-1-ium-4,6-diamine

C8H12N7+ — CID 123588317

IUPAC1-methyl-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-1-ium-4,6-diamine
SMILESCn1cnc(-c2c(N)nc[n+](C)c2N)n1
InChIInChI=1S/C8H11N7/c1-14-3-11-6(9)5(7(14)10)8-12-4-15(2)13-8/h3-4H,1-2H3,(H3,9,10,13)/p+1
InChIKeyZUADNPTZCDWKCM-UHFFFAOYSA-O
MW206.23 g/mol
LogP-1.13
Rot. Bonds1

About 1-methyl-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-1-ium-4,6-diamine

1-methyl-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-1-ium-4,6-diamine (PubChem CID 123588317) has the molecular formula C8H12N7+ and a molecular weight of 206.23 g/mol. Its IUPAC name is 1-methyl-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-1-ium-4,6-diamine.

Molecular Properties

Compound Name1-methyl-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-1-ium-4,6-diamine
PubChem CID123588317
Molecular FormulaC8H12N7+
Molecular Weight206.23 g/mol
Exact Mass206.11
IUPAC Name1-methyl-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-1-ium-4,6-diamine
SMILESCn1cnc(-c2c(N)nc[n+](C)c2N)n1
InChIInChI=1S/C8H11N7/c1-14-3-11-6(9)5(7(14)10)8-12-4-15(2)13-8/h3-4H,1-2H3,(H3,9,10,13)/p+1
InChIKeyZUADNPTZCDWKCM-UHFFFAOYSA-O
XLogP-1.13
TPSA99.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.23
LogP ≤ 5-1.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-1-ium-4,6-diamine?
The IUPAC name of 1-methyl-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-1-ium-4,6-diamine (CID 123588317) is 1-methyl-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-1-ium-4,6-diamine.
What is the SMILES notation for 1-methyl-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-1-ium-4,6-diamine?
The canonical SMILES for 1-methyl-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-1-ium-4,6-diamine is Cn1cnc(-c2c(N)nc[n+](C)c2N)n1.
What is the InChIKey of 1-methyl-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-1-ium-4,6-diamine?
The InChIKey is ZUADNPTZCDWKCM-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H11N7/c1-14-3-11-6(9)5(7(14)10)8-12-4-15(2)13-8/h3-4H,1-2H3,(H3,9,10,13)/p+1.
What are the key properties of 1-methyl-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-1-ium-4,6-diamine?
1-methyl-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-1-ium-4,6-diamine has a molecular weight of 206.23 g/mol, XLogP of -1.13, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-1-ium-4,6-diamine is sourced from PubChem (CID 123588317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).