2,4-dioxo-3-(oxolan-2-ylmethyl)-5-(piperidin-1-ylmethyl)-1H-pyrimidine-6-carboxylic acid

C16H23N3O5 — CID 133148553

IUPAC2,4-dioxo-3-(oxolan-2-ylmethyl)-5-(piperidin-1-ylmethyl)-1H-pyrimidine-6-carboxylic acid
SMILESO=C(O)c1[nH]c(=O)n(CC2CCCO2)c(=O)c1CN1CCCCC1
InChIInChI=1S/C16H23N3O5/c20-14-12(10-18-6-2-1-3-7-18)13(15(21)22)17-16(23)19(14)9-11-5-4-8-24-11/h11H,1-10H2,(H,17,23)(H,21,22)
InChIKeySJSZDKJUIZUKLW-UHFFFAOYSA-N
MW337.38 g/mol
LogP0.40
Rot. Bonds5

About 2,4-dioxo-3-(oxolan-2-ylmethyl)-5-(piperidin-1-ylmethyl)-1H-pyrimidine-6-carboxylic acid

2,4-dioxo-3-(oxolan-2-ylmethyl)-5-(piperidin-1-ylmethyl)-1H-pyrimidine-6-carboxylic acid (PubChem CID 133148553) has the molecular formula C16H23N3O5 and a molecular weight of 337.38 g/mol. Its IUPAC name is 2,4-dioxo-3-(oxolan-2-ylmethyl)-5-(piperidin-1-ylmethyl)-1H-pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2,4-dioxo-3-(oxolan-2-ylmethyl)-5-(piperidin-1-ylmethyl)-1H-pyrimidine-6-carboxylic acid
PubChem CID133148553
Molecular FormulaC16H23N3O5
Molecular Weight337.38 g/mol
Exact Mass337.16
IUPAC Name2,4-dioxo-3-(oxolan-2-ylmethyl)-5-(piperidin-1-ylmethyl)-1H-pyrimidine-6-carboxylic acid
SMILESO=C(O)c1[nH]c(=O)n(CC2CCCO2)c(=O)c1CN1CCCCC1
InChIInChI=1S/C16H23N3O5/c20-14-12(10-18-6-2-1-3-7-18)13(15(21)22)17-16(23)19(14)9-11-5-4-8-24-11/h11H,1-10H2,(H,17,23)(H,21,22)
InChIKeySJSZDKJUIZUKLW-UHFFFAOYSA-N
XLogP0.40
TPSA104.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-3-(oxolan-2-ylmethyl)-5-(piperidin-1-ylmethyl)-1H-pyrimidine-6-carboxylic acid?
The IUPAC name of 2,4-dioxo-3-(oxolan-2-ylmethyl)-5-(piperidin-1-ylmethyl)-1H-pyrimidine-6-carboxylic acid (CID 133148553) is 2,4-dioxo-3-(oxolan-2-ylmethyl)-5-(piperidin-1-ylmethyl)-1H-pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2,4-dioxo-3-(oxolan-2-ylmethyl)-5-(piperidin-1-ylmethyl)-1H-pyrimidine-6-carboxylic acid?
The canonical SMILES for 2,4-dioxo-3-(oxolan-2-ylmethyl)-5-(piperidin-1-ylmethyl)-1H-pyrimidine-6-carboxylic acid is O=C(O)c1[nH]c(=O)n(CC2CCCO2)c(=O)c1CN1CCCCC1.
What is the InChIKey of 2,4-dioxo-3-(oxolan-2-ylmethyl)-5-(piperidin-1-ylmethyl)-1H-pyrimidine-6-carboxylic acid?
The InChIKey is SJSZDKJUIZUKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O5/c20-14-12(10-18-6-2-1-3-7-18)13(15(21)22)17-16(23)19(14)9-11-5-4-8-24-11/h11H,1-10H2,(H,17,23)(H,21,22).
What are the key properties of 2,4-dioxo-3-(oxolan-2-ylmethyl)-5-(piperidin-1-ylmethyl)-1H-pyrimidine-6-carboxylic acid?
2,4-dioxo-3-(oxolan-2-ylmethyl)-5-(piperidin-1-ylmethyl)-1H-pyrimidine-6-carboxylic acid has a molecular weight of 337.38 g/mol, XLogP of 0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-3-(oxolan-2-ylmethyl)-5-(piperidin-1-ylmethyl)-1H-pyrimidine-6-carboxylic acid is sourced from PubChem (CID 133148553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).