2-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]pyrimidine-4-carboxylic acid

C13H18N4O3 — CID 118420931

IUPAC2-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(CNCC(=O)N2CCCCC2)n1
InChIInChI=1S/C13H18N4O3/c18-12(17-6-2-1-3-7-17)9-14-8-11-15-5-4-10(16-11)13(19)20/h4-5,14H,1-3,6-9H2,(H,19,20)
InChIKeyOOZKOBHBRTZSTB-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.28
Rot. Bonds5

About 2-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]pyrimidine-4-carboxylic acid

2-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]pyrimidine-4-carboxylic acid (PubChem CID 118420931) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]pyrimidine-4-carboxylic acid
PubChem CID118420931
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name2-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(CNCC(=O)N2CCCCC2)n1
InChIInChI=1S/C13H18N4O3/c18-12(17-6-2-1-3-7-17)9-14-8-11-15-5-4-10(16-11)13(19)20/h4-5,14H,1-3,6-9H2,(H,19,20)
InChIKeyOOZKOBHBRTZSTB-UHFFFAOYSA-N
XLogP0.28
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]pyrimidine-4-carboxylic acid (CID 118420931) is 2-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]pyrimidine-4-carboxylic acid is O=C(O)c1ccnc(CNCC(=O)N2CCCCC2)n1.
What is the InChIKey of 2-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]pyrimidine-4-carboxylic acid?
The InChIKey is OOZKOBHBRTZSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c18-12(17-6-2-1-3-7-17)9-14-8-11-15-5-4-10(16-11)13(19)20/h4-5,14H,1-3,6-9H2,(H,19,20).
What are the key properties of 2-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]pyrimidine-4-carboxylic acid?
2-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]pyrimidine-4-carboxylic acid has a molecular weight of 278.31 g/mol, XLogP of 0.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 118420931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).