2-[(3-cyano-2-pyridinyl)amino]ethyl 1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate

C17H14N6O4 — CID 75452261

IUPAC2-[(3-cyano-2-pyridinyl)amino]ethyl 1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCn1c(=O)[nH]c(=O)c2cc(C(=O)OCCNc3ncccc3C#N)cnc21
InChIInChI=1S/C17H14N6O4/c1-23-14-12(15(24)22-17(23)26)7-11(9-21-14)16(25)27-6-5-20-13-10(8-18)3-2-4-19-13/h2-4,7,9H,5-6H2,1H3,(H,19,20)(H,22,24,26)
InChIKeyJIJWYDQLHMLJIW-UHFFFAOYSA-N
MW366.34 g/mol
LogP0.16
Rot. Bonds5

About 2-[(3-cyano-2-pyridinyl)amino]ethyl 1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate

2-[(3-cyano-2-pyridinyl)amino]ethyl 1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 75452261) has the molecular formula C17H14N6O4 and a molecular weight of 366.34 g/mol. Its IUPAC name is 2-[(3-cyano-2-pyridinyl)amino]ethyl 1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-[(3-cyano-2-pyridinyl)amino]ethyl 1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID75452261
Molecular FormulaC17H14N6O4
Molecular Weight366.34 g/mol
Exact Mass366.11
IUPAC Name2-[(3-cyano-2-pyridinyl)amino]ethyl 1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCn1c(=O)[nH]c(=O)c2cc(C(=O)OCCNc3ncccc3C#N)cnc21
InChIInChI=1S/C17H14N6O4/c1-23-14-12(15(24)22-17(23)26)7-11(9-21-14)16(25)27-6-5-20-13-10(8-18)3-2-4-19-13/h2-4,7,9H,5-6H2,1H3,(H,19,20)(H,22,24,26)
InChIKeyJIJWYDQLHMLJIW-UHFFFAOYSA-N
XLogP0.16
TPSA142.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-2-pyridinyl)amino]ethyl 1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of 2-[(3-cyano-2-pyridinyl)amino]ethyl 1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate (CID 75452261) is 2-[(3-cyano-2-pyridinyl)amino]ethyl 1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-[(3-cyano-2-pyridinyl)amino]ethyl 1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for 2-[(3-cyano-2-pyridinyl)amino]ethyl 1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate is Cn1c(=O)[nH]c(=O)c2cc(C(=O)OCCNc3ncccc3C#N)cnc21.
What is the InChIKey of 2-[(3-cyano-2-pyridinyl)amino]ethyl 1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is JIJWYDQLHMLJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O4/c1-23-14-12(15(24)22-17(23)26)7-11(9-21-14)16(25)27-6-5-20-13-10(8-18)3-2-4-19-13/h2-4,7,9H,5-6H2,1H3,(H,19,20)(H,22,24,26).
What are the key properties of 2-[(3-cyano-2-pyridinyl)amino]ethyl 1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate?
2-[(3-cyano-2-pyridinyl)amino]ethyl 1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 366.34 g/mol, XLogP of 0.16, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-2-pyridinyl)amino]ethyl 1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 75452261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).