4-[(4-methoxypyrimidin-2-yl)amino]butanoic acid

C9H13N3O3 — CID 43244045

IUPAC4-[(4-methoxypyrimidin-2-yl)amino]butanoic acid
SMILESCOc1ccnc(NCCCC(=O)O)n1
InChIInChI=1S/C9H13N3O3/c1-15-7-4-6-11-9(12-7)10-5-2-3-8(13)14/h4,6H,2-3,5H2,1H3,(H,13,14)(H,10,11,12)
InChIKeyMLDFQVCAVFKEOF-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.76
Rot. Bonds6

About 4-[(4-methoxypyrimidin-2-yl)amino]butanoic acid

4-[(4-methoxypyrimidin-2-yl)amino]butanoic acid (PubChem CID 43244045) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 4-[(4-methoxypyrimidin-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(4-methoxypyrimidin-2-yl)amino]butanoic acid
PubChem CID43244045
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name4-[(4-methoxypyrimidin-2-yl)amino]butanoic acid
SMILESCOc1ccnc(NCCCC(=O)O)n1
InChIInChI=1S/C9H13N3O3/c1-15-7-4-6-11-9(12-7)10-5-2-3-8(13)14/h4,6H,2-3,5H2,1H3,(H,13,14)(H,10,11,12)
InChIKeyMLDFQVCAVFKEOF-UHFFFAOYSA-N
XLogP0.76
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.76
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

4-Methoxy-N-methyl-2-pyrimidinamine
CID 23422138
1-(4-Methoxypyrimidin-2-yl)piperidine-4-carboxylic acid
CID 16228258
4-Methoxypyrimidine;2,2,2-trifluoroacetic acid
CID 175861468
2-(4-Methoxypyrimidin-2-YL)acetic acid
CID 12367108
1-(4-Methoxypyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709449
3,3,3-Trifluoro-2-[(4-methoxypyrimidin-2-yl)amino]-2-methylpropanoic acid
CID 79798283
2,2-Difluoro-3-[(4-methoxypyrimidin-2-yl)amino]propan-1-ol
CID 104858549
4-methoxy-N-(3,3,3-trifluoropropyl)pyrimidin-2-amine
CID 112695286
4-methoxy-N-(4,4,4-trifluorobutyl)pyrimidin-2-amine
CID 112695724
(3S,4S)-1-(4-methoxypyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122064106
3-[(4-Ethoxypyrimidin-2-yl)amino]propanoic acid;2,2,2-trifluoroacetic acid
CID 167796665
Methyl 2-(4-methoxypyrimidin-2-yl)acetate
CID 12367107

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxypyrimidin-2-yl)amino]butanoic acid?
The IUPAC name of 4-[(4-methoxypyrimidin-2-yl)amino]butanoic acid (CID 43244045) is 4-[(4-methoxypyrimidin-2-yl)amino]butanoic acid.
What is the SMILES notation for 4-[(4-methoxypyrimidin-2-yl)amino]butanoic acid?
The canonical SMILES for 4-[(4-methoxypyrimidin-2-yl)amino]butanoic acid is COc1ccnc(NCCCC(=O)O)n1.
What is the InChIKey of 4-[(4-methoxypyrimidin-2-yl)amino]butanoic acid?
The InChIKey is MLDFQVCAVFKEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-15-7-4-6-11-9(12-7)10-5-2-3-8(13)14/h4,6H,2-3,5H2,1H3,(H,13,14)(H,10,11,12).
What are the key properties of 4-[(4-methoxypyrimidin-2-yl)amino]butanoic acid?
4-[(4-methoxypyrimidin-2-yl)amino]butanoic acid has a molecular weight of 211.22 g/mol, XLogP of 0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxypyrimidin-2-yl)amino]butanoic acid is sourced from PubChem (CID 43244045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).