1-[5-(2,4-dioxo-1,3-diazinan-1-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid

C14H17N5O4 — CID 170163995

IUPAC1-[5-(2,4-dioxo-1,3-diazinan-1-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESO=C1CCN(c2cnc(N3CCC(C(=O)O)CC3)nc2)C(=O)N1
InChIInChI=1S/C14H17N5O4/c20-11-3-6-19(14(23)17-11)10-7-15-13(16-8-10)18-4-1-9(2-5-18)12(21)22/h7-9H,1-6H2,(H,21,22)(H,17,20,23)
InChIKeyFJTODMYMEDQFNH-UHFFFAOYSA-N
MW319.32 g/mol
LogP0.22
Rot. Bonds3

About 1-[5-(2,4-dioxo-1,3-diazinan-1-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid

1-[5-(2,4-dioxo-1,3-diazinan-1-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid (PubChem CID 170163995) has the molecular formula C14H17N5O4 and a molecular weight of 319.32 g/mol. Its IUPAC name is 1-[5-(2,4-dioxo-1,3-diazinan-1-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-(2,4-dioxo-1,3-diazinan-1-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid
PubChem CID170163995
Molecular FormulaC14H17N5O4
Molecular Weight319.32 g/mol
Exact Mass319.13
IUPAC Name1-[5-(2,4-dioxo-1,3-diazinan-1-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESO=C1CCN(c2cnc(N3CCC(C(=O)O)CC3)nc2)C(=O)N1
InChIInChI=1S/C14H17N5O4/c20-11-3-6-19(14(23)17-11)10-7-15-13(16-8-10)18-4-1-9(2-5-18)12(21)22/h7-9H,1-6H2,(H,21,22)(H,17,20,23)
InChIKeyFJTODMYMEDQFNH-UHFFFAOYSA-N
XLogP0.22
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,4-dioxo-1,3-diazinan-1-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-(2,4-dioxo-1,3-diazinan-1-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid (CID 170163995) is 1-[5-(2,4-dioxo-1,3-diazinan-1-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-(2,4-dioxo-1,3-diazinan-1-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-(2,4-dioxo-1,3-diazinan-1-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid is O=C1CCN(c2cnc(N3CCC(C(=O)O)CC3)nc2)C(=O)N1.
What is the InChIKey of 1-[5-(2,4-dioxo-1,3-diazinan-1-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is FJTODMYMEDQFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O4/c20-11-3-6-19(14(23)17-11)10-7-15-13(16-8-10)18-4-1-9(2-5-18)12(21)22/h7-9H,1-6H2,(H,21,22)(H,17,20,23).
What are the key properties of 1-[5-(2,4-dioxo-1,3-diazinan-1-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid?
1-[5-(2,4-dioxo-1,3-diazinan-1-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 319.32 g/mol, XLogP of 0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,4-dioxo-1,3-diazinan-1-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 170163995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).