4-[(4-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl)amino]butanoic acid

C11H15N3O3 — CID 83842467

IUPAC4-[(4-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl)amino]butanoic acid
SMILESCc1nc(NCCCC(=O)O)nc2c1COC2
InChIInChI=1S/C11H15N3O3/c1-7-8-5-17-6-9(8)14-11(13-7)12-4-2-3-10(15)16/h2-6H2,1H3,(H,15,16)(H,12,13,14)
InChIKeyYSMVSNVYPHBZGL-UHFFFAOYSA-N
MW237.26 g/mol
LogP1.09
Rot. Bonds5

About 4-[(4-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl)amino]butanoic acid

4-[(4-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl)amino]butanoic acid (PubChem CID 83842467) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is 4-[(4-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(4-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl)amino]butanoic acid
PubChem CID83842467
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Name4-[(4-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl)amino]butanoic acid
SMILESCc1nc(NCCCC(=O)O)nc2c1COC2
InChIInChI=1S/C11H15N3O3/c1-7-8-5-17-6-9(8)14-11(13-7)12-4-2-3-10(15)16/h2-6H2,1H3,(H,15,16)(H,12,13,14)
InChIKeyYSMVSNVYPHBZGL-UHFFFAOYSA-N
XLogP1.09
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 51.09
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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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl)amino]butanoic acid?
The IUPAC name of 4-[(4-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl)amino]butanoic acid (CID 83842467) is 4-[(4-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl)amino]butanoic acid.
What is the SMILES notation for 4-[(4-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl)amino]butanoic acid?
The canonical SMILES for 4-[(4-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl)amino]butanoic acid is Cc1nc(NCCCC(=O)O)nc2c1COC2.
What is the InChIKey of 4-[(4-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl)amino]butanoic acid?
The InChIKey is YSMVSNVYPHBZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3/c1-7-8-5-17-6-9(8)14-11(13-7)12-4-2-3-10(15)16/h2-6H2,1H3,(H,15,16)(H,12,13,14).
What are the key properties of 4-[(4-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl)amino]butanoic acid?
4-[(4-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl)amino]butanoic acid has a molecular weight of 237.26 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl)amino]butanoic acid is sourced from PubChem (CID 83842467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).