3-methoxy-4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid

C9H13N3O4 — CID 136845292

IUPAC3-methoxy-4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
SMILESCOC(CNc1cc(=O)[nH]cn1)CC(=O)O
InChIInChI=1S/C9H13N3O4/c1-16-6(2-9(14)15)4-10-7-3-8(13)12-5-11-7/h3,5-6H,2,4H2,1H3,(H,14,15)(H2,10,11,12,13)
InChIKeyPLWCDMYTAFQCRQ-UHFFFAOYSA-N
MW227.22 g/mol
LogP-0.33
Rot. Bonds6

About 3-methoxy-4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid

3-methoxy-4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid (PubChem CID 136845292) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is 3-methoxy-4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-methoxy-4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
PubChem CID136845292
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name3-methoxy-4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
SMILESCOC(CNc1cc(=O)[nH]cn1)CC(=O)O
InChIInChI=1S/C9H13N3O4/c1-16-6(2-9(14)15)4-10-7-3-8(13)12-5-11-7/h3,5-6H,2,4H2,1H3,(H,14,15)(H2,10,11,12,13)
InChIKeyPLWCDMYTAFQCRQ-UHFFFAOYSA-N
XLogP-0.33
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-methoxy-4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid with MolForge

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Related Compounds

3-methoxy-4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136845288
3-methoxy-4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136845289
4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methoxybutanoic acid
CID 136845291
4-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136958381
2-[4-(6-oxo-1H-pyrimidin-4-yl)morpholin-2-yl]acetic acid
CID 136959215
2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)morpholin-2-yl]acetic acid
CID 136959218
3-methoxy-2-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
CID 136959360
3-ethoxy-4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136980150
methyl 2-[4-(6-oxo-1H-pyrimidin-4-yl)morpholin-2-yl]acetate
CID 136989711
3-methoxy-4-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 137013001
4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methoxybutanoic acid
CID 137013002
4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methoxybutanoic acid
CID 137013003

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
The IUPAC name of 3-methoxy-4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid (CID 136845292) is 3-methoxy-4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid.
What is the SMILES notation for 3-methoxy-4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
The canonical SMILES for 3-methoxy-4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid is COC(CNc1cc(=O)[nH]cn1)CC(=O)O.
What is the InChIKey of 3-methoxy-4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
The InChIKey is PLWCDMYTAFQCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-16-6(2-9(14)15)4-10-7-3-8(13)12-5-11-7/h3,5-6H,2,4H2,1H3,(H,14,15)(H2,10,11,12,13).
What are the key properties of 3-methoxy-4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
3-methoxy-4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid has a molecular weight of 227.22 g/mol, XLogP of -0.33, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid is sourced from PubChem (CID 136845292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).