5-(butylamino)-2-propan-2-ylpyrimidine-4-carboxylic acid

C12H19N3O2 — CID 62086122

IUPAC5-(butylamino)-2-propan-2-ylpyrimidine-4-carboxylic acid
SMILESCCCCNc1cnc(C(C)C)nc1C(=O)O
InChIInChI=1S/C12H19N3O2/c1-4-5-6-13-9-7-14-11(8(2)3)15-10(9)12(16)17/h7-8,13H,4-6H2,1-3H3,(H,16,17)
InChIKeyJXXVABBXZXUEOL-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.51
Rot. Bonds6

About 5-(butylamino)-2-propan-2-ylpyrimidine-4-carboxylic acid

5-(butylamino)-2-propan-2-ylpyrimidine-4-carboxylic acid (PubChem CID 62086122) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 5-(butylamino)-2-propan-2-ylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-(butylamino)-2-propan-2-ylpyrimidine-4-carboxylic acid
PubChem CID62086122
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name5-(butylamino)-2-propan-2-ylpyrimidine-4-carboxylic acid
SMILESCCCCNc1cnc(C(C)C)nc1C(=O)O
InChIInChI=1S/C12H19N3O2/c1-4-5-6-13-9-7-14-11(8(2)3)15-10(9)12(16)17/h7-8,13H,4-6H2,1-3H3,(H,16,17)
InChIKeyJXXVABBXZXUEOL-UHFFFAOYSA-N
XLogP2.51
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.51
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

5-(6-hydroxyhexylamino)-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 107853418
5-(2-hydroxyethylamino)-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 62487298
5-[[3-oxo-3-(propylamino)propyl]amino]-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 62087587
5-(2-acetamidoethylamino)-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 62086858
5-[2-(2-amino-2-oxoethoxy)ethylamino]-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 106237962
2-propan-2-yl-5-(prop-2-ynylamino)pyrimidine-4-carboxylic acid
CID 62085951
5-(butan-2-ylamino)-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 62086111
5-(2-cyclobutylethylamino)-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 113478927
N-(3-methylbutan-2-yl)-2-propan-2-yl-5-(propylamino)pyrimidine-4-carboxamide
CID 62165287
N-butan-2-yl-2-propan-2-yl-5-(propylamino)pyrimidine-4-carboxamide
CID 62173236
5-(2-methylpentan-3-ylamino)-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 63537840
5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 106148759

Frequently Asked Questions

What is the IUPAC name of 5-(butylamino)-2-propan-2-ylpyrimidine-4-carboxylic acid?
The IUPAC name of 5-(butylamino)-2-propan-2-ylpyrimidine-4-carboxylic acid (CID 62086122) is 5-(butylamino)-2-propan-2-ylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-(butylamino)-2-propan-2-ylpyrimidine-4-carboxylic acid?
The canonical SMILES for 5-(butylamino)-2-propan-2-ylpyrimidine-4-carboxylic acid is CCCCNc1cnc(C(C)C)nc1C(=O)O.
What is the InChIKey of 5-(butylamino)-2-propan-2-ylpyrimidine-4-carboxylic acid?
The InChIKey is JXXVABBXZXUEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-4-5-6-13-9-7-14-11(8(2)3)15-10(9)12(16)17/h7-8,13H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 5-(butylamino)-2-propan-2-ylpyrimidine-4-carboxylic acid?
5-(butylamino)-2-propan-2-ylpyrimidine-4-carboxylic acid has a molecular weight of 237.30 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butylamino)-2-propan-2-ylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 62086122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).