6-butyl-3-[N'-(methylamino)carbamimidoyl]pyridine-2-carboxylic acid

C12H18N4O2 — CID 54070992

IUPAC6-butyl-3-[N'-(methylamino)carbamimidoyl]pyridine-2-carboxylic acid
SMILESCCCCc1ccc(C(N)=NNC)c(C(=O)O)n1
InChIInChI=1S/C12H18N4O2/c1-3-4-5-8-6-7-9(11(13)16-14-2)10(15-8)12(17)18/h6-7,14H,3-5H2,1-2H3,(H2,13,16)(H,17,18)
InChIKeyMGKUDOUOZLQLQL-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.96
Rot. Bonds6

About 6-butyl-3-[N'-(methylamino)carbamimidoyl]pyridine-2-carboxylic acid

6-butyl-3-[N'-(methylamino)carbamimidoyl]pyridine-2-carboxylic acid (PubChem CID 54070992) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 6-butyl-3-[N'-(methylamino)carbamimidoyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-butyl-3-[N'-(methylamino)carbamimidoyl]pyridine-2-carboxylic acid
PubChem CID54070992
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name6-butyl-3-[N'-(methylamino)carbamimidoyl]pyridine-2-carboxylic acid
SMILESCCCCc1ccc(C(N)=NNC)c(C(=O)O)n1
InChIInChI=1S/C12H18N4O2/c1-3-4-5-8-6-7-9(11(13)16-14-2)10(15-8)12(17)18/h6-7,14H,3-5H2,1-2H3,(H2,13,16)(H,17,18)
InChIKeyMGKUDOUOZLQLQL-UHFFFAOYSA-N
XLogP0.96
TPSA100.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-butyl-3-[N'-(methylamino)carbamimidoyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-butyl-3-[N'-(methylamino)carbamimidoyl]pyridine-2-carboxylic acid (CID 54070992) is 6-butyl-3-[N'-(methylamino)carbamimidoyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-butyl-3-[N'-(methylamino)carbamimidoyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-butyl-3-[N'-(methylamino)carbamimidoyl]pyridine-2-carboxylic acid is CCCCc1ccc(C(N)=NNC)c(C(=O)O)n1.
What is the InChIKey of 6-butyl-3-[N'-(methylamino)carbamimidoyl]pyridine-2-carboxylic acid?
The InChIKey is MGKUDOUOZLQLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-3-4-5-8-6-7-9(11(13)16-14-2)10(15-8)12(17)18/h6-7,14H,3-5H2,1-2H3,(H2,13,16)(H,17,18).
What are the key properties of 6-butyl-3-[N'-(methylamino)carbamimidoyl]pyridine-2-carboxylic acid?
6-butyl-3-[N'-(methylamino)carbamimidoyl]pyridine-2-carboxylic acid has a molecular weight of 250.30 g/mol, XLogP of 0.96, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-3-[N'-(methylamino)carbamimidoyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 54070992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).