3-(4-methoxy-6-oxo-1H-pyrimidin-2-yl)propanoic acid

C8H10N2O4 — CID 105451283

IUPAC3-(4-methoxy-6-oxo-1H-pyrimidin-2-yl)propanoic acid
SMILESCOc1cc(=O)[nH]c(CCC(=O)O)n1
InChIInChI=1S/C8H10N2O4/c1-14-7-4-6(11)9-5(10-7)2-3-8(12)13/h4H,2-3H2,1H3,(H,12,13)(H,9,10,11)
InChIKeyYTYNDXWJFCIQET-UHFFFAOYSA-N
MW198.18 g/mol
LogP-0.20
Rot. Bonds4

About 3-(4-methoxy-6-oxo-1H-pyrimidin-2-yl)propanoic acid

3-(4-methoxy-6-oxo-1H-pyrimidin-2-yl)propanoic acid (PubChem CID 105451283) has the molecular formula C8H10N2O4 and a molecular weight of 198.18 g/mol. Its IUPAC name is 3-(4-methoxy-6-oxo-1H-pyrimidin-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-methoxy-6-oxo-1H-pyrimidin-2-yl)propanoic acid
PubChem CID105451283
Molecular FormulaC8H10N2O4
Molecular Weight198.18 g/mol
Exact Mass198.06
IUPAC Name3-(4-methoxy-6-oxo-1H-pyrimidin-2-yl)propanoic acid
SMILESCOc1cc(=O)[nH]c(CCC(=O)O)n1
InChIInChI=1S/C8H10N2O4/c1-14-7-4-6(11)9-5(10-7)2-3-8(12)13/h4H,2-3H2,1H3,(H,12,13)(H,9,10,11)
InChIKeyYTYNDXWJFCIQET-UHFFFAOYSA-N
XLogP-0.20
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 82468456
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CID 105440931
CID 105440931
CID 105441001
CID 105441001
CID 105451278
CID 105451278
CID 105451280
CID 105451280
CID 105451282
CID 105451282
CID 105465755
CID 105465755
CID 105465756
CID 105465756
CID 105465757
CID 105465757

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-6-oxo-1H-pyrimidin-2-yl)propanoic acid?
The IUPAC name of 3-(4-methoxy-6-oxo-1H-pyrimidin-2-yl)propanoic acid (CID 105451283) is 3-(4-methoxy-6-oxo-1H-pyrimidin-2-yl)propanoic acid.
What is the SMILES notation for 3-(4-methoxy-6-oxo-1H-pyrimidin-2-yl)propanoic acid?
The canonical SMILES for 3-(4-methoxy-6-oxo-1H-pyrimidin-2-yl)propanoic acid is COc1cc(=O)[nH]c(CCC(=O)O)n1.
What is the InChIKey of 3-(4-methoxy-6-oxo-1H-pyrimidin-2-yl)propanoic acid?
The InChIKey is YTYNDXWJFCIQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4/c1-14-7-4-6(11)9-5(10-7)2-3-8(12)13/h4H,2-3H2,1H3,(H,12,13)(H,9,10,11).
What are the key properties of 3-(4-methoxy-6-oxo-1H-pyrimidin-2-yl)propanoic acid?
3-(4-methoxy-6-oxo-1H-pyrimidin-2-yl)propanoic acid has a molecular weight of 198.18 g/mol, XLogP of -0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-6-oxo-1H-pyrimidin-2-yl)propanoic acid is sourced from PubChem (CID 105451283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).