2-methyl-5-[(4-propoxypyrimidin-2-yl)amino]pentanoic acid

C13H21N3O3 — CID 104683082

IUPAC2-methyl-5-[(4-propoxypyrimidin-2-yl)amino]pentanoic acid
SMILESCCCOc1ccnc(NCCCC(C)C(=O)O)n1
InChIInChI=1S/C13H21N3O3/c1-3-9-19-11-6-8-15-13(16-11)14-7-4-5-10(2)12(17)18/h6,8,10H,3-5,7,9H2,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyCKRZAWIDCXPZLF-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.18
Rot. Bonds9

About 2-methyl-5-[(4-propoxypyrimidin-2-yl)amino]pentanoic acid

2-methyl-5-[(4-propoxypyrimidin-2-yl)amino]pentanoic acid (PubChem CID 104683082) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-methyl-5-[(4-propoxypyrimidin-2-yl)amino]pentanoic acid.

Molecular Properties

Compound Name2-methyl-5-[(4-propoxypyrimidin-2-yl)amino]pentanoic acid
PubChem CID104683082
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name2-methyl-5-[(4-propoxypyrimidin-2-yl)amino]pentanoic acid
SMILESCCCOc1ccnc(NCCCC(C)C(=O)O)n1
InChIInChI=1S/C13H21N3O3/c1-3-9-19-11-6-8-15-13(16-11)14-7-4-5-10(2)12(17)18/h6,8,10H,3-5,7,9H2,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyCKRZAWIDCXPZLF-UHFFFAOYSA-N
XLogP2.18
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.18
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-(7-methyloctyl)-4-propoxypyrimidin-2-amine
CID 107816065
4-methyl-2-[(4-propoxypyrimidin-2-yl)amino]pentanoic acid
CID 112636043
2-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid
CID 104683281
1-methoxy-4-[(4-propoxypyrimidin-2-yl)amino]butan-2-ol
CID 106248135
4-[(4-propoxypyrimidin-2-yl)amino]pentanoic acid
CID 112636105
2-[2-(propylamino)pyrimidin-4-yl]oxyethanol
CID 80860272
N-(3-cyclopentylpropyl)-4-propoxypyrimidin-2-amine
CID 106012839
3-[(4-propoxypyrimidin-2-yl)amino]butan-1-ol
CID 112638477
2-(3-propoxypropylamino)pyrimidine-4-carboxylic acid
CID 107554293
3-methyl-1-N-(4-propoxypyrimidin-2-yl)butane-1,2-diamine
CID 112638691
2-methyl-3-[(4-propan-2-yloxypyrimidin-2-yl)amino]propanoic acid
CID 112636067
3-[(4-propoxypyrimidin-2-yl)amino]pentanoic acid
CID 112636245

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(4-propoxypyrimidin-2-yl)amino]pentanoic acid?
The IUPAC name of 2-methyl-5-[(4-propoxypyrimidin-2-yl)amino]pentanoic acid (CID 104683082) is 2-methyl-5-[(4-propoxypyrimidin-2-yl)amino]pentanoic acid.
What is the SMILES notation for 2-methyl-5-[(4-propoxypyrimidin-2-yl)amino]pentanoic acid?
The canonical SMILES for 2-methyl-5-[(4-propoxypyrimidin-2-yl)amino]pentanoic acid is CCCOc1ccnc(NCCCC(C)C(=O)O)n1.
What is the InChIKey of 2-methyl-5-[(4-propoxypyrimidin-2-yl)amino]pentanoic acid?
The InChIKey is CKRZAWIDCXPZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-3-9-19-11-6-8-15-13(16-11)14-7-4-5-10(2)12(17)18/h6,8,10H,3-5,7,9H2,1-2H3,(H,17,18)(H,14,15,16).
What are the key properties of 2-methyl-5-[(4-propoxypyrimidin-2-yl)amino]pentanoic acid?
2-methyl-5-[(4-propoxypyrimidin-2-yl)amino]pentanoic acid has a molecular weight of 267.33 g/mol, XLogP of 2.18, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(4-propoxypyrimidin-2-yl)amino]pentanoic acid is sourced from PubChem (CID 104683082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).