ethyl 4-ethyl-2-[methyl-(3-methyl-2,5-dioxopyrrol-1-yl)amino]pyrimidine-5-carboxylate

C15H18N4O4 — CID 10245314

IUPACethyl 4-ethyl-2-[methyl-(3-methyl-2,5-dioxopyrrol-1-yl)amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N(C)N2C(=O)C=C(C)C2=O)nc1CC
InChIInChI=1S/C15H18N4O4/c1-5-11-10(14(22)23-6-2)8-16-15(17-11)18(4)19-12(20)7-9(3)13(19)21/h7-8H,5-6H2,1-4H3
InChIKeyWOFXOVURLZJMHK-UHFFFAOYSA-N
MW318.33 g/mol
LogP0.88
Rot. Bonds5

About ethyl 4-ethyl-2-[methyl-(3-methyl-2,5-dioxopyrrol-1-yl)amino]pyrimidine-5-carboxylate

ethyl 4-ethyl-2-[methyl-(3-methyl-2,5-dioxopyrrol-1-yl)amino]pyrimidine-5-carboxylate (PubChem CID 10245314) has the molecular formula C15H18N4O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is ethyl 4-ethyl-2-[methyl-(3-methyl-2,5-dioxopyrrol-1-yl)amino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethyl-2-[methyl-(3-methyl-2,5-dioxopyrrol-1-yl)amino]pyrimidine-5-carboxylate
PubChem CID10245314
Molecular FormulaC15H18N4O4
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC Nameethyl 4-ethyl-2-[methyl-(3-methyl-2,5-dioxopyrrol-1-yl)amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N(C)N2C(=O)C=C(C)C2=O)nc1CC
InChIInChI=1S/C15H18N4O4/c1-5-11-10(14(22)23-6-2)8-16-15(17-11)18(4)19-12(20)7-9(3)13(19)21/h7-8H,5-6H2,1-4H3
InChIKeyWOFXOVURLZJMHK-UHFFFAOYSA-N
XLogP0.88
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-2-[methyl-(3-methyl-2,5-dioxopyrrol-1-yl)amino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-ethyl-2-[methyl-(3-methyl-2,5-dioxopyrrol-1-yl)amino]pyrimidine-5-carboxylate (CID 10245314) is ethyl 4-ethyl-2-[methyl-(3-methyl-2,5-dioxopyrrol-1-yl)amino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-ethyl-2-[methyl-(3-methyl-2,5-dioxopyrrol-1-yl)amino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-ethyl-2-[methyl-(3-methyl-2,5-dioxopyrrol-1-yl)amino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N(C)N2C(=O)C=C(C)C2=O)nc1CC.
What is the InChIKey of ethyl 4-ethyl-2-[methyl-(3-methyl-2,5-dioxopyrrol-1-yl)amino]pyrimidine-5-carboxylate?
The InChIKey is WOFXOVURLZJMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4/c1-5-11-10(14(22)23-6-2)8-16-15(17-11)18(4)19-12(20)7-9(3)13(19)21/h7-8H,5-6H2,1-4H3.
What are the key properties of ethyl 4-ethyl-2-[methyl-(3-methyl-2,5-dioxopyrrol-1-yl)amino]pyrimidine-5-carboxylate?
ethyl 4-ethyl-2-[methyl-(3-methyl-2,5-dioxopyrrol-1-yl)amino]pyrimidine-5-carboxylate has a molecular weight of 318.33 g/mol, XLogP of 0.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-2-[methyl-(3-methyl-2,5-dioxopyrrol-1-yl)amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 10245314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).