1-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]piperidine-2-carboxylic acid

C12H17N3O4 — CID 136740896

IUPAC1-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]piperidine-2-carboxylic acid
SMILESCOCc1cc(=O)[nH]c(N2CCCCC2C(=O)O)n1
InChIInChI=1S/C12H17N3O4/c1-19-7-8-6-10(16)14-12(13-8)15-5-3-2-4-9(15)11(17)18/h6,9H,2-5,7H2,1H3,(H,17,18)(H,13,14,16)
InChIKeyLHSKDUYLRWVJLQ-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.36
Rot. Bonds4

About 1-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]piperidine-2-carboxylic acid

1-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]piperidine-2-carboxylic acid (PubChem CID 136740896) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 1-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]piperidine-2-carboxylic acid
PubChem CID136740896
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name1-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]piperidine-2-carboxylic acid
SMILESCOCc1cc(=O)[nH]c(N2CCCCC2C(=O)O)n1
InChIInChI=1S/C12H17N3O4/c1-19-7-8-6-10(16)14-12(13-8)15-5-3-2-4-9(15)11(17)18/h6,9H,2-5,7H2,1H3,(H,17,18)(H,13,14,16)
InChIKeyLHSKDUYLRWVJLQ-UHFFFAOYSA-N
XLogP0.36
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-2-carboxylate
CID 136741430
1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)piperidine-2-carboxylic acid
CID 136219658
1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)piperidine-2-carboxylic acid
CID 136740825
1-(6-oxo-4-propyl-1H-pyrimidin-2-yl)piperidine-2-carboxylic acid
CID 136740840
1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)piperidine-2-carboxylic acid
CID 136740853
1-(4-Methoxymethyl-6-oxo-1,6-dihydro-pyrimidin-2-yl)-piperidine-4-carboxylic acid
CID 136740900

Frequently Asked Questions

What is the IUPAC name of 1-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]piperidine-2-carboxylic acid (CID 136740896) is 1-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]piperidine-2-carboxylic acid is COCc1cc(=O)[nH]c(N2CCCCC2C(=O)O)n1.
What is the InChIKey of 1-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]piperidine-2-carboxylic acid?
The InChIKey is LHSKDUYLRWVJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-19-7-8-6-10(16)14-12(13-8)15-5-3-2-4-9(15)11(17)18/h6,9H,2-5,7H2,1H3,(H,17,18)(H,13,14,16).
What are the key properties of 1-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]piperidine-2-carboxylic acid?
1-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]piperidine-2-carboxylic acid has a molecular weight of 267.28 g/mol, XLogP of 0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]piperidine-2-carboxylic acid is sourced from PubChem (CID 136740896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).