1-(1,4-dimethyl-6-oxopyrimidin-2-yl)piperidine-3-carboxylic acid

C12H17N3O3 — CID 102549277

IUPAC1-(1,4-dimethyl-6-oxopyrimidin-2-yl)piperidine-3-carboxylic acid
SMILESCc1cc(=O)n(C)c(N2CCCC(C(=O)O)C2)n1
InChIInChI=1S/C12H17N3O3/c1-8-6-10(16)14(2)12(13-8)15-5-3-4-9(7-15)11(17)18/h6,9H,3-5,7H2,1-2H3,(H,17,18)
InChIKeyOYOSKDYDFFQGJX-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.39
Rot. Bonds2

About 1-(1,4-dimethyl-6-oxopyrimidin-2-yl)piperidine-3-carboxylic acid

1-(1,4-dimethyl-6-oxopyrimidin-2-yl)piperidine-3-carboxylic acid (PubChem CID 102549277) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 1-(1,4-dimethyl-6-oxopyrimidin-2-yl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1,4-dimethyl-6-oxopyrimidin-2-yl)piperidine-3-carboxylic acid
PubChem CID102549277
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name1-(1,4-dimethyl-6-oxopyrimidin-2-yl)piperidine-3-carboxylic acid
SMILESCc1cc(=O)n(C)c(N2CCCC(C(=O)O)C2)n1
InChIInChI=1S/C12H17N3O3/c1-8-6-10(16)14(2)12(13-8)15-5-3-4-9(7-15)11(17)18/h6,9H,3-5,7H2,1-2H3,(H,17,18)
InChIKeyOYOSKDYDFFQGJX-UHFFFAOYSA-N
XLogP0.39
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dimethyl-6-oxopyrimidin-2-yl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(1,4-dimethyl-6-oxopyrimidin-2-yl)piperidine-3-carboxylic acid (CID 102549277) is 1-(1,4-dimethyl-6-oxopyrimidin-2-yl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(1,4-dimethyl-6-oxopyrimidin-2-yl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(1,4-dimethyl-6-oxopyrimidin-2-yl)piperidine-3-carboxylic acid is Cc1cc(=O)n(C)c(N2CCCC(C(=O)O)C2)n1.
What is the InChIKey of 1-(1,4-dimethyl-6-oxopyrimidin-2-yl)piperidine-3-carboxylic acid?
The InChIKey is OYOSKDYDFFQGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8-6-10(16)14(2)12(13-8)15-5-3-4-9(7-15)11(17)18/h6,9H,3-5,7H2,1-2H3,(H,17,18).
What are the key properties of 1-(1,4-dimethyl-6-oxopyrimidin-2-yl)piperidine-3-carboxylic acid?
1-(1,4-dimethyl-6-oxopyrimidin-2-yl)piperidine-3-carboxylic acid has a molecular weight of 251.29 g/mol, XLogP of 0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dimethyl-6-oxopyrimidin-2-yl)piperidine-3-carboxylic acid is sourced from PubChem (CID 102549277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).