4-[(4-methyl-6-propoxypyrimidin-2-yl)amino]butanoic acid

C12H19N3O3 — CID 112634344

IUPAC4-[(4-methyl-6-propoxypyrimidin-2-yl)amino]butanoic acid
SMILESCCCOc1cc(C)nc(NCCCC(=O)O)n1
InChIInChI=1S/C12H19N3O3/c1-3-7-18-10-8-9(2)14-12(15-10)13-6-4-5-11(16)17/h8H,3-7H2,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyZSAUFYIJKVORSF-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.85
Rot. Bonds8

About 4-[(4-methyl-6-propoxypyrimidin-2-yl)amino]butanoic acid

4-[(4-methyl-6-propoxypyrimidin-2-yl)amino]butanoic acid (PubChem CID 112634344) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-[(4-methyl-6-propoxypyrimidin-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(4-methyl-6-propoxypyrimidin-2-yl)amino]butanoic acid
PubChem CID112634344
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name4-[(4-methyl-6-propoxypyrimidin-2-yl)amino]butanoic acid
SMILESCCCOc1cc(C)nc(NCCCC(=O)O)n1
InChIInChI=1S/C12H19N3O3/c1-3-7-18-10-8-9(2)14-12(15-10)13-6-4-5-11(16)17/h8H,3-7H2,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyZSAUFYIJKVORSF-UHFFFAOYSA-N
XLogP1.85
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-hexyl-4-methyl-6-propoxypyrimidin-2-amine
CID 112637799
N-(3-methoxypropyl)-4-methyl-6-propoxypyrimidin-2-amine
CID 112636619
4-methyl-4-[(4-methyl-6-propoxypyrimidin-2-yl)amino]pentanoic acid
CID 115973000
N-[3-[(4-methyl-6-propoxypyrimidin-2-yl)amino]propyl]methanesulfonamide
CID 106337209
7-[(4-methoxy-6-methylpyrimidin-2-yl)amino]heptanoic acid
CID 112634346
N-[3-(2-aminoethoxy)propyl]-4-methyl-6-propoxypyrimidin-2-amine
CID 106308368
5-[(4-methyl-6-propan-2-yloxypyrimidin-2-yl)amino]pentanoic acid
CID 112634492
4-(2-methoxyethoxy)-6-methyl-N-propylpyrimidin-2-amine
CID 80858368
2-methyl-1-N-(4-methyl-6-propoxypyrimidin-2-yl)propane-1,2-diamine
CID 112635096
4-methyl-6-octoxy-N-propylpyrimidin-2-amine
CID 80862007
4-methyl-6-propoxy-N-(3-pyrrolidin-1-ylpropyl)pyrimidin-2-amine
CID 115975022
4-methyl-N-(2-phenylsulfanylethyl)-6-propoxypyrimidin-2-amine
CID 115974555

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-6-propoxypyrimidin-2-yl)amino]butanoic acid?
The IUPAC name of 4-[(4-methyl-6-propoxypyrimidin-2-yl)amino]butanoic acid (CID 112634344) is 4-[(4-methyl-6-propoxypyrimidin-2-yl)amino]butanoic acid.
What is the SMILES notation for 4-[(4-methyl-6-propoxypyrimidin-2-yl)amino]butanoic acid?
The canonical SMILES for 4-[(4-methyl-6-propoxypyrimidin-2-yl)amino]butanoic acid is CCCOc1cc(C)nc(NCCCC(=O)O)n1.
What is the InChIKey of 4-[(4-methyl-6-propoxypyrimidin-2-yl)amino]butanoic acid?
The InChIKey is ZSAUFYIJKVORSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-3-7-18-10-8-9(2)14-12(15-10)13-6-4-5-11(16)17/h8H,3-7H2,1-2H3,(H,16,17)(H,13,14,15).
What are the key properties of 4-[(4-methyl-6-propoxypyrimidin-2-yl)amino]butanoic acid?
4-[(4-methyl-6-propoxypyrimidin-2-yl)amino]butanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-6-propoxypyrimidin-2-yl)amino]butanoic acid is sourced from PubChem (CID 112634344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).