1-[(1-methylpiperidin-4-yl)methyl]-4-oxopyrimidine-5-carboxylic acid

C12H17N3O3 — CID 115114277

IUPAC1-[(1-methylpiperidin-4-yl)methyl]-4-oxopyrimidine-5-carboxylic acid
SMILESCN1CCC(Cn2cnc(=O)c(C(=O)O)c2)CC1
InChIInChI=1S/C12H17N3O3/c1-14-4-2-9(3-5-14)6-15-7-10(12(17)18)11(16)13-8-15/h7-9H,2-6H2,1H3,(H,17,18)
InChIKeyNKGZGJPCHLMMSF-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.28
Rot. Bonds3

About 1-[(1-methylpiperidin-4-yl)methyl]-4-oxopyrimidine-5-carboxylic acid

1-[(1-methylpiperidin-4-yl)methyl]-4-oxopyrimidine-5-carboxylic acid (PubChem CID 115114277) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 1-[(1-methylpiperidin-4-yl)methyl]-4-oxopyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name1-[(1-methylpiperidin-4-yl)methyl]-4-oxopyrimidine-5-carboxylic acid
PubChem CID115114277
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name1-[(1-methylpiperidin-4-yl)methyl]-4-oxopyrimidine-5-carboxylic acid
SMILESCN1CCC(Cn2cnc(=O)c(C(=O)O)c2)CC1
InChIInChI=1S/C12H17N3O3/c1-14-4-2-9(3-5-14)6-15-7-10(12(17)18)11(16)13-8-15/h7-9H,2-6H2,1H3,(H,17,18)
InChIKeyNKGZGJPCHLMMSF-UHFFFAOYSA-N
XLogP0.28
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylpiperidin-4-yl)methyl]-4-oxopyrimidine-5-carboxylic acid?
The IUPAC name of 1-[(1-methylpiperidin-4-yl)methyl]-4-oxopyrimidine-5-carboxylic acid (CID 115114277) is 1-[(1-methylpiperidin-4-yl)methyl]-4-oxopyrimidine-5-carboxylic acid.
What is the SMILES notation for 1-[(1-methylpiperidin-4-yl)methyl]-4-oxopyrimidine-5-carboxylic acid?
The canonical SMILES for 1-[(1-methylpiperidin-4-yl)methyl]-4-oxopyrimidine-5-carboxylic acid is CN1CCC(Cn2cnc(=O)c(C(=O)O)c2)CC1.
What is the InChIKey of 1-[(1-methylpiperidin-4-yl)methyl]-4-oxopyrimidine-5-carboxylic acid?
The InChIKey is NKGZGJPCHLMMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-14-4-2-9(3-5-14)6-15-7-10(12(17)18)11(16)13-8-15/h7-9H,2-6H2,1H3,(H,17,18).
What are the key properties of 1-[(1-methylpiperidin-4-yl)methyl]-4-oxopyrimidine-5-carboxylic acid?
1-[(1-methylpiperidin-4-yl)methyl]-4-oxopyrimidine-5-carboxylic acid has a molecular weight of 251.29 g/mol, XLogP of 0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylpiperidin-4-yl)methyl]-4-oxopyrimidine-5-carboxylic acid is sourced from PubChem (CID 115114277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).