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

C8H10N2O3 — CID 135604875

IUPAC3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)propanoic acid
SMILESCc1cc(=O)[nH]c(CCC(=O)O)n1
InChIInChI=1S/C8H10N2O3/c1-5-4-7(11)10-6(9-5)2-3-8(12)13/h4H,2-3H2,1H3,(H,12,13)(H,9,10,11)
InChIKeyIZVFUBYMNATRBE-UHFFFAOYSA-N
MW182.18 g/mol
LogP0.10
Rot. Bonds3

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

3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)propanoic acid (PubChem CID 135604875) has the molecular formula C8H10N2O3 and a molecular weight of 182.18 g/mol. Its IUPAC name is 3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)propanoic acid
PubChem CID135604875
Molecular FormulaC8H10N2O3
Molecular Weight182.18 g/mol
Exact Mass182.07
IUPAC Name3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)propanoic acid
SMILESCc1cc(=O)[nH]c(CCC(=O)O)n1
InChIInChI=1S/C8H10N2O3/c1-5-4-7(11)10-6(9-5)2-3-8(12)13/h4H,2-3H2,1H3,(H,12,13)(H,9,10,11)
InChIKeyIZVFUBYMNATRBE-UHFFFAOYSA-N
XLogP0.10
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-Methyl-6-oxo-1,6-dihydro-pyrimidin-2-yl)-butyric acid
CID 135604876
4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methylamino]butanoic acid
CID 137277397
ethyl 3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)propanoate
CID 137281230
2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)acetic acid
CID 135984113
2-(3-Hydroxypropyl)-6-methylpyrimidin-4(3H)-one
CID 155896752
4-(2,4-Dimethyl-6-oxopyrimidin-1-yl)butanoic acid
CID 63768291
3-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)propanoic acid
CID 82468456
3-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)-2-methylpropanoic acid
CID 105451280
3-(4-methoxy-6-oxo-1H-pyrimidin-2-yl)propanoic acid
CID 105451283
5-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pentanoic acid
CID 135604877
3-(2-methyl-6-oxo-1H-pyrimidin-4-yl)propanoic acid
CID 136029251
2-amino-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)propanoic acid
CID 136034522

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)propanoic acid?
The IUPAC name of 3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)propanoic acid (CID 135604875) is 3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)propanoic acid.
What is the SMILES notation for 3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)propanoic acid?
The canonical SMILES for 3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)propanoic acid is Cc1cc(=O)[nH]c(CCC(=O)O)n1.
What is the InChIKey of 3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)propanoic acid?
The InChIKey is IZVFUBYMNATRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3/c1-5-4-7(11)10-6(9-5)2-3-8(12)13/h4H,2-3H2,1H3,(H,12,13)(H,9,10,11).
What are the key properties of 3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)propanoic acid?
3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)propanoic acid has a molecular weight of 182.18 g/mol, XLogP of 0.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)propanoic acid is sourced from PubChem (CID 135604875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).