[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] pyridine-3-carboxylate

C14H14N4O5 — CID 2352630

IUPAC[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] pyridine-3-carboxylate
SMILESCn1c(N)c(C(=O)COC(=O)c2cccnc2)c(=O)n(C)c1=O
InChIInChI=1S/C14H14N4O5/c1-17-11(15)10(12(20)18(2)14(17)22)9(19)7-23-13(21)8-4-3-5-16-6-8/h3-6H,7,15H2,1-2H3
InChIKeyFRGBZKVRDQSDBA-UHFFFAOYSA-N
MW318.29 g/mol
LogP-0.90
Rot. Bonds4

About [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] pyridine-3-carboxylate

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] pyridine-3-carboxylate (PubChem CID 2352630) has the molecular formula C14H14N4O5 and a molecular weight of 318.29 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] pyridine-3-carboxylate
PubChem CID2352630
Molecular FormulaC14H14N4O5
Molecular Weight318.29 g/mol
Exact Mass318.10
IUPAC Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] pyridine-3-carboxylate
SMILESCn1c(N)c(C(=O)COC(=O)c2cccnc2)c(=O)n(C)c1=O
InChIInChI=1S/C14H14N4O5/c1-17-11(15)10(12(20)18(2)14(17)22)9(19)7-23-13(21)8-4-3-5-16-6-8/h3-6H,7,15H2,1-2H3
InChIKeyFRGBZKVRDQSDBA-UHFFFAOYSA-N
XLogP-0.90
TPSA126.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 5-0.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] pyridine-3-carboxylate?
The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] pyridine-3-carboxylate (CID 2352630) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] pyridine-3-carboxylate.
What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] pyridine-3-carboxylate?
The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] pyridine-3-carboxylate is Cn1c(N)c(C(=O)COC(=O)c2cccnc2)c(=O)n(C)c1=O.
What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] pyridine-3-carboxylate?
The InChIKey is FRGBZKVRDQSDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O5/c1-17-11(15)10(12(20)18(2)14(17)22)9(19)7-23-13(21)8-4-3-5-16-6-8/h3-6H,7,15H2,1-2H3.
What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] pyridine-3-carboxylate?
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] pyridine-3-carboxylate has a molecular weight of 318.29 g/mol, XLogP of -0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] pyridine-3-carboxylate is sourced from PubChem (CID 2352630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).