1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-2-methylpiperidine-4-carboxylic acid

C12H17N3O4 — CID 136672029

IUPAC1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-2-methylpiperidine-4-carboxylic acid
SMILESCOc1c(N2CCC(C(=O)O)CC2C)nc[nH]c1=O
InChIInChI=1S/C12H17N3O4/c1-7-5-8(12(17)18)3-4-15(7)10-9(19-2)11(16)14-6-13-10/h6-8H,3-5H2,1-2H3,(H,17,18)(H,13,14,16)
InChIKeyUVPKYDUGQORBHN-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.47
Rot. Bonds3

About 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-2-methylpiperidine-4-carboxylic acid

1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-2-methylpiperidine-4-carboxylic acid (PubChem CID 136672029) 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)-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-2-methylpiperidine-4-carboxylic acid
PubChem CID136672029
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-2-methylpiperidine-4-carboxylic acid
SMILESCOc1c(N2CCC(C(=O)O)CC2C)nc[nH]c1=O
InChIInChI=1S/C12H17N3O4/c1-7-5-8(12(17)18)3-4-15(7)10-9(19-2)11(16)14-6-13-10/h6-8H,3-5H2,1-2H3,(H,17,18)(H,13,14,16)
InChIKeyUVPKYDUGQORBHN-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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Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-2-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-2-methylpiperidine-4-carboxylic acid (CID 136672029) is 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-2-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-2-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-2-methylpiperidine-4-carboxylic acid is COc1c(N2CCC(C(=O)O)CC2C)nc[nH]c1=O.
What is the InChIKey of 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-2-methylpiperidine-4-carboxylic acid?
The InChIKey is UVPKYDUGQORBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-7-5-8(12(17)18)3-4-15(7)10-9(19-2)11(16)14-6-13-10/h6-8H,3-5H2,1-2H3,(H,17,18)(H,13,14,16).
What are the key properties of 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-2-methylpiperidine-4-carboxylic acid?
1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-2-methylpiperidine-4-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)-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 136672029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).