4-(4-amino-2-oxo-1H-pyrimidin-6-yl)butanoic acid

C8H11N3O3 — CID 83857321

IUPAC4-(4-amino-2-oxo-1H-pyrimidin-6-yl)butanoic acid
SMILESNc1cc(CCCC(=O)O)[nH]c(=O)n1
InChIInChI=1S/C8H11N3O3/c9-6-4-5(10-8(14)11-6)2-1-3-7(12)13/h4H,1-3H2,(H,12,13)(H3,9,10,11,14)
InChIKeyKTICXTIGDIGBQU-UHFFFAOYSA-N
MW197.19 g/mol
LogP-0.24
Rot. Bonds4

About 4-(4-amino-2-oxo-1H-pyrimidin-6-yl)butanoic acid

4-(4-amino-2-oxo-1H-pyrimidin-6-yl)butanoic acid (PubChem CID 83857321) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is 4-(4-amino-2-oxo-1H-pyrimidin-6-yl)butanoic acid.

Molecular Properties

Compound Name4-(4-amino-2-oxo-1H-pyrimidin-6-yl)butanoic acid
PubChem CID83857321
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Name4-(4-amino-2-oxo-1H-pyrimidin-6-yl)butanoic acid
SMILESNc1cc(CCCC(=O)O)[nH]c(=O)n1
InChIInChI=1S/C8H11N3O3/c9-6-4-5(10-8(14)11-6)2-1-3-7(12)13/h4H,1-3H2,(H,12,13)(H3,9,10,11,14)
InChIKeyKTICXTIGDIGBQU-UHFFFAOYSA-N
XLogP-0.24
TPSA109.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-4-(2-oxo-1H-pyrimidin-6-yl)butanoic acid
CID 100963395
4-(2-oxo-1H-pyrimidin-6-yl)butanoic acid
CID 82408016
3-(4-amino-2-oxo-1H-pyrimidin-6-yl)propanoic acid
CID 83857320
3-(4-amino-6-methyl-2-oxo-1H-pyrimidin-5-yl)propanoic acid
CID 84667441
3-(4-amino-6-ethyl-2-oxo-1H-pyrimidin-5-yl)propanoic acid
CID 84678272
3-(4-amino-2-oxo-6-propan-2-yl-1H-pyrimidin-5-yl)propanoic acid
CID 84689708

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2-oxo-1H-pyrimidin-6-yl)butanoic acid?
The IUPAC name of 4-(4-amino-2-oxo-1H-pyrimidin-6-yl)butanoic acid (CID 83857321) is 4-(4-amino-2-oxo-1H-pyrimidin-6-yl)butanoic acid.
What is the SMILES notation for 4-(4-amino-2-oxo-1H-pyrimidin-6-yl)butanoic acid?
The canonical SMILES for 4-(4-amino-2-oxo-1H-pyrimidin-6-yl)butanoic acid is Nc1cc(CCCC(=O)O)[nH]c(=O)n1.
What is the InChIKey of 4-(4-amino-2-oxo-1H-pyrimidin-6-yl)butanoic acid?
The InChIKey is KTICXTIGDIGBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3/c9-6-4-5(10-8(14)11-6)2-1-3-7(12)13/h4H,1-3H2,(H,12,13)(H3,9,10,11,14).
What are the key properties of 4-(4-amino-2-oxo-1H-pyrimidin-6-yl)butanoic acid?
4-(4-amino-2-oxo-1H-pyrimidin-6-yl)butanoic acid has a molecular weight of 197.19 g/mol, XLogP of -0.24, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2-oxo-1H-pyrimidin-6-yl)butanoic acid is sourced from PubChem (CID 83857321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).