5-heptyl-6-methylpyrimidin-3-ium-2,4-diamine

C12H23N4+ — CID 5260123

IUPAC5-heptyl-6-methylpyrimidin-3-ium-2,4-diamine
SMILESCCCCCCCc1c(C)nc(N)[nH+]c1N
InChIInChI=1S/C12H22N4/c1-3-4-5-6-7-8-10-9(2)15-12(14)16-11(10)13/h3-8H2,1-2H3,(H4,13,14,15,16)/p+1
InChIKeyLCYHNZFYRQBXFR-UHFFFAOYSA-O
MW223.34 g/mol
LogP1.88
Rot. Bonds6

About 5-heptyl-6-methylpyrimidin-3-ium-2,4-diamine

5-heptyl-6-methylpyrimidin-3-ium-2,4-diamine (PubChem CID 5260123) has the molecular formula C12H23N4+ and a molecular weight of 223.34 g/mol. Its IUPAC name is 5-heptyl-6-methylpyrimidin-3-ium-2,4-diamine.

Molecular Properties

Compound Name5-heptyl-6-methylpyrimidin-3-ium-2,4-diamine
PubChem CID5260123
Molecular FormulaC12H23N4+
Molecular Weight223.34 g/mol
Exact Mass223.19
IUPAC Name5-heptyl-6-methylpyrimidin-3-ium-2,4-diamine
SMILESCCCCCCCc1c(C)nc(N)[nH+]c1N
InChIInChI=1S/C12H22N4/c1-3-4-5-6-7-8-10-9(2)15-12(14)16-11(10)13/h3-8H2,1-2H3,(H4,13,14,15,16)/p+1
InChIKeyLCYHNZFYRQBXFR-UHFFFAOYSA-O
XLogP1.88
TPSA79.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 5-heptyl-6-methylpyrimidin-3-ium-2,4-diamine?
The IUPAC name of 5-heptyl-6-methylpyrimidin-3-ium-2,4-diamine (CID 5260123) is 5-heptyl-6-methylpyrimidin-3-ium-2,4-diamine.
What is the SMILES notation for 5-heptyl-6-methylpyrimidin-3-ium-2,4-diamine?
The canonical SMILES for 5-heptyl-6-methylpyrimidin-3-ium-2,4-diamine is CCCCCCCc1c(C)nc(N)[nH+]c1N.
What is the InChIKey of 5-heptyl-6-methylpyrimidin-3-ium-2,4-diamine?
The InChIKey is LCYHNZFYRQBXFR-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H22N4/c1-3-4-5-6-7-8-10-9(2)15-12(14)16-11(10)13/h3-8H2,1-2H3,(H4,13,14,15,16)/p+1.
What are the key properties of 5-heptyl-6-methylpyrimidin-3-ium-2,4-diamine?
5-heptyl-6-methylpyrimidin-3-ium-2,4-diamine has a molecular weight of 223.34 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptyl-6-methylpyrimidin-3-ium-2,4-diamine is sourced from PubChem (CID 5260123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).