1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-4-methylpiperidine-2-carboxylic acid

C13H17N3O5 — CID 114421036

IUPAC1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-4-methylpiperidine-2-carboxylic acid
SMILESCC1CCN(C(=O)Cc2cc(=O)[nH]c(=O)[nH]2)C(C(=O)O)C1
InChIInChI=1S/C13H17N3O5/c1-7-2-3-16(9(4-7)12(19)20)11(18)6-8-5-10(17)15-13(21)14-8/h5,7,9H,2-4,6H2,1H3,(H,19,20)(H2,14,15,17,21)
InChIKeyJYIOJNPWOHVFMI-UHFFFAOYSA-N
MW295.30 g/mol
LogP-0.68
Rot. Bonds3

About 1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-4-methylpiperidine-2-carboxylic acid

1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-4-methylpiperidine-2-carboxylic acid (PubChem CID 114421036) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-4-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-4-methylpiperidine-2-carboxylic acid
PubChem CID114421036
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-4-methylpiperidine-2-carboxylic acid
SMILESCC1CCN(C(=O)Cc2cc(=O)[nH]c(=O)[nH]2)C(C(=O)O)C1
InChIInChI=1S/C13H17N3O5/c1-7-2-3-16(9(4-7)12(19)20)11(18)6-8-5-10(17)15-13(21)14-8/h5,7,9H,2-4,6H2,1H3,(H,19,20)(H2,14,15,17,21)
InChIKeyJYIOJNPWOHVFMI-UHFFFAOYSA-N
XLogP-0.68
TPSA123.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,4-dioxo-6,7-dihydro-1H-quinazolin-3-yl)-3-methylpentanoic acid
CID 163958831
2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoic acid
CID 43170185
2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3-methylpentanoic acid
CID 43171244
1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]piperidine-2-carboxylic acid
CID 43356116
2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]hexanoic acid
CID 43469863
2-[1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]piperidin-2-yl]acetic acid
CID 61010086
(2S,3S)-2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3-methylpentanoic acid
CID 61132684
(2S)-2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoic acid
CID 61154995
(2S)-2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3-methylpentanoic acid
CID 61172188
3-[1-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperidin-4-yl]propanoic acid
CID 62217297
2-[1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]piperidin-3-yl]acetic acid
CID 62690762
6-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylhexanoic acid
CID 64364329

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-4-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-4-methylpiperidine-2-carboxylic acid (CID 114421036) is 1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-4-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-4-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-4-methylpiperidine-2-carboxylic acid is CC1CCN(C(=O)Cc2cc(=O)[nH]c(=O)[nH]2)C(C(=O)O)C1.
What is the InChIKey of 1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-4-methylpiperidine-2-carboxylic acid?
The InChIKey is JYIOJNPWOHVFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-7-2-3-16(9(4-7)12(19)20)11(18)6-8-5-10(17)15-13(21)14-8/h5,7,9H,2-4,6H2,1H3,(H,19,20)(H2,14,15,17,21).
What are the key properties of 1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-4-methylpiperidine-2-carboxylic acid?
1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-4-methylpiperidine-2-carboxylic acid has a molecular weight of 295.30 g/mol, XLogP of -0.68, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-4-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 114421036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).