ethyl 4-[(1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carbonyl)amino]benzoate

C20H20N4O5 — CID 53007730

IUPACethyl 4-[(1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cc(C)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C20H20N4O5/c1-5-29-19(27)12-6-8-13(9-7-12)22-17(25)14-10-11(2)21-16-15(14)18(26)24(4)20(28)23(16)3/h6-10H,5H2,1-4H3,(H,22,25)
InChIKeyCYMOJBITHKSNAQ-UHFFFAOYSA-N
MW396.40 g/mol
LogP1.37
Rot. Bonds4

About ethyl 4-[(1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carbonyl)amino]benzoate

ethyl 4-[(1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carbonyl)amino]benzoate (PubChem CID 53007730) has the molecular formula C20H20N4O5 and a molecular weight of 396.40 g/mol. Its IUPAC name is ethyl 4-[(1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carbonyl)amino]benzoate
PubChem CID53007730
Molecular FormulaC20H20N4O5
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Nameethyl 4-[(1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cc(C)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C20H20N4O5/c1-5-29-19(27)12-6-8-13(9-7-12)22-17(25)14-10-11(2)21-16-15(14)18(26)24(4)20(28)23(16)3/h6-10H,5H2,1-4H3,(H,22,25)
InChIKeyCYMOJBITHKSNAQ-UHFFFAOYSA-N
XLogP1.37
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carbonyl)amino]benzoate?
The IUPAC name of ethyl 4-[(1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carbonyl)amino]benzoate (CID 53007730) is ethyl 4-[(1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carbonyl)amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2cc(C)nc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of ethyl 4-[(1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carbonyl)amino]benzoate?
The InChIKey is CYMOJBITHKSNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5/c1-5-29-19(27)12-6-8-13(9-7-12)22-17(25)14-10-11(2)21-16-15(14)18(26)24(4)20(28)23(16)3/h6-10H,5H2,1-4H3,(H,22,25).
What are the key properties of ethyl 4-[(1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carbonyl)amino]benzoate?
ethyl 4-[(1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carbonyl)amino]benzoate has a molecular weight of 396.40 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carbonyl)amino]benzoate is sourced from PubChem (CID 53007730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).