1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3-methylpiperidine-3-carboxylic acid

C12H17N3O4 — CID 136958865

IUPAC1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3-methylpiperidine-3-carboxylic acid
SMILESCOc1c(N2CCCC(C)(C(=O)O)C2)nc[nH]c1=O
InChIInChI=1S/C12H17N3O4/c1-12(11(17)18)4-3-5-15(6-12)9-8(19-2)10(16)14-7-13-9/h7H,3-6H2,1-2H3,(H,17,18)(H,13,14,16)
InChIKeyAYOBLGGWVJLNAT-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.47
Rot. Bonds3

About 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3-methylpiperidine-3-carboxylic acid

1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3-methylpiperidine-3-carboxylic acid (PubChem CID 136958865) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3-methylpiperidine-3-carboxylic acid
PubChem CID136958865
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3-methylpiperidine-3-carboxylic acid
SMILESCOc1c(N2CCCC(C)(C(=O)O)C2)nc[nH]c1=O
InChIInChI=1S/C12H17N3O4/c1-12(11(17)18)4-3-5-15(6-12)9-8(19-2)10(16)14-7-13-9/h7H,3-6H2,1-2H3,(H,17,18)(H,13,14,16)
InChIKeyAYOBLGGWVJLNAT-UHFFFAOYSA-N
XLogP0.47
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-2-methylpiperidine-4-carboxylic acid
CID 136672029
1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3,3-dimethylpiperidine-2-carboxylic acid
CID 136689828
2-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid
CID 136858000
1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylic acid
CID 136958326
3-[1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]propanoic acid
CID 136958689
3-[1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]propanoic acid
CID 136958746
1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-4-methylpiperidine-4-carboxylic acid
CID 136958849
4-ethyl-1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid
CID 136958855
1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-4-propylpiperidine-4-carboxylic acid
CID 136958859
3-ethyl-1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylic acid
CID 136958871
1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3-propylpiperidine-3-carboxylic acid
CID 136958875
1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3-propylpyrrolidine-3-carboxylic acid
CID 136958892

Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3-methylpiperidine-3-carboxylic acid (CID 136958865) is 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3-methylpiperidine-3-carboxylic acid is COc1c(N2CCCC(C)(C(=O)O)C2)nc[nH]c1=O.
What is the InChIKey of 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3-methylpiperidine-3-carboxylic acid?
The InChIKey is AYOBLGGWVJLNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-12(11(17)18)4-3-5-15(6-12)9-8(19-2)10(16)14-7-13-9/h7H,3-6H2,1-2H3,(H,17,18)(H,13,14,16).
What are the key properties of 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3-methylpiperidine-3-carboxylic acid?
1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3-methylpiperidine-3-carboxylic acid has a molecular weight of 267.28 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 136958865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).