2-(5-methylhexylamino)pyrimidine-4-carboxylic acid

C12H19N3O2 — CID 107554244

IUPAC2-(5-methylhexylamino)pyrimidine-4-carboxylic acid
SMILESCC(C)CCCCNc1nccc(C(=O)O)n1
InChIInChI=1S/C12H19N3O2/c1-9(2)5-3-4-7-13-12-14-8-6-10(15-12)11(16)17/h6,8-9H,3-5,7H2,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyXDRUKXWNOKTQML-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.41
Rot. Bonds7

About 2-(5-methylhexylamino)pyrimidine-4-carboxylic acid

2-(5-methylhexylamino)pyrimidine-4-carboxylic acid (PubChem CID 107554244) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-(5-methylhexylamino)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(5-methylhexylamino)pyrimidine-4-carboxylic acid
PubChem CID107554244
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name2-(5-methylhexylamino)pyrimidine-4-carboxylic acid
SMILESCC(C)CCCCNc1nccc(C(=O)O)n1
InChIInChI=1S/C12H19N3O2/c1-9(2)5-3-4-7-13-12-14-8-6-10(15-12)11(16)17/h6,8-9H,3-5,7H2,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyXDRUKXWNOKTQML-UHFFFAOYSA-N
XLogP2.41
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-hydroxy-4-methylpentyl)amino]pyrimidine-4-carboxylic acid
CID 106162730
2-(2-methylpropylamino)pyrimidine-4-carboxylic acid
CID 103689466
2-[3-(methanesulfonamido)propylamino]pyrimidine-4-carboxylic acid
CID 106342754
2-(3-propoxypropylamino)pyrimidine-4-carboxylic acid
CID 107554293
2-[3-(2-methoxyethoxy)propylamino]pyrimidine-4-carboxylic acid
CID 114098769
2-(3-butoxypropylamino)pyrimidine-4-carboxylic acid
CID 107554394
N-butyl-2-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109296575
5-amino-6-(7-methyloctylamino)pyridine-2-carboxylic acid
CID 107817789
2-(propan-2-ylamino)pyrimidine-4-carboxylic acid
CID 107553189
2-[(4-propan-2-ylphenyl)methylamino]pyrimidine-4-carboxylic acid
CID 107553513
2-(2-methylsulfinylpropylamino)pyrimidine-4-carboxylic acid
CID 107554398
2-(2-ethylsulfinylethylamino)pyrimidine-4-carboxylic acid
CID 107554425

Frequently Asked Questions

What is the IUPAC name of 2-(5-methylhexylamino)pyrimidine-4-carboxylic acid?
The IUPAC name of 2-(5-methylhexylamino)pyrimidine-4-carboxylic acid (CID 107554244) is 2-(5-methylhexylamino)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(5-methylhexylamino)pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(5-methylhexylamino)pyrimidine-4-carboxylic acid is CC(C)CCCCNc1nccc(C(=O)O)n1.
What is the InChIKey of 2-(5-methylhexylamino)pyrimidine-4-carboxylic acid?
The InChIKey is XDRUKXWNOKTQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-9(2)5-3-4-7-13-12-14-8-6-10(15-12)11(16)17/h6,8-9H,3-5,7H2,1-2H3,(H,16,17)(H,13,14,15).
What are the key properties of 2-(5-methylhexylamino)pyrimidine-4-carboxylic acid?
2-(5-methylhexylamino)pyrimidine-4-carboxylic acid has a molecular weight of 237.30 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylhexylamino)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 107554244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).