ethyl 1-benzyl-2,4-dioxo-7-(3,4,5-trimethoxyphenyl)pyrido[2,3-d]pyrimidine-5-carboxylate

C26H25N3O7 — CID 2421482

IUPACethyl 1-benzyl-2,4-dioxo-7-(3,4,5-trimethoxyphenyl)pyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(-c2cc(OC)c(OC)c(OC)c2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C26H25N3O7/c1-5-36-25(31)17-13-18(16-11-19(33-2)22(35-4)20(12-16)34-3)27-23-21(17)24(30)28-26(32)29(23)14-15-9-7-6-8-10-15/h6-13H,5,14H2,1-4H3,(H,28,30,32)
InChIKeyLXOGFLCEISHOTQ-UHFFFAOYSA-N
MW491.50 g/mol
LogP3.00
Rot. Bonds8

About ethyl 1-benzyl-2,4-dioxo-7-(3,4,5-trimethoxyphenyl)pyrido[2,3-d]pyrimidine-5-carboxylate

ethyl 1-benzyl-2,4-dioxo-7-(3,4,5-trimethoxyphenyl)pyrido[2,3-d]pyrimidine-5-carboxylate (PubChem CID 2421482) has the molecular formula C26H25N3O7 and a molecular weight of 491.50 g/mol. Its IUPAC name is ethyl 1-benzyl-2,4-dioxo-7-(3,4,5-trimethoxyphenyl)pyrido[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-2,4-dioxo-7-(3,4,5-trimethoxyphenyl)pyrido[2,3-d]pyrimidine-5-carboxylate
PubChem CID2421482
Molecular FormulaC26H25N3O7
Molecular Weight491.50 g/mol
Exact Mass491.17
IUPAC Nameethyl 1-benzyl-2,4-dioxo-7-(3,4,5-trimethoxyphenyl)pyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(-c2cc(OC)c(OC)c(OC)c2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C26H25N3O7/c1-5-36-25(31)17-13-18(16-11-19(33-2)22(35-4)20(12-16)34-3)27-23-21(17)24(30)28-26(32)29(23)14-15-9-7-6-8-10-15/h6-13H,5,14H2,1-4H3,(H,28,30,32)
InChIKeyLXOGFLCEISHOTQ-UHFFFAOYSA-N
XLogP3.00
TPSA121.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-2,4-dioxo-7-(3,4,5-trimethoxyphenyl)pyrido[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 1-benzyl-2,4-dioxo-7-(3,4,5-trimethoxyphenyl)pyrido[2,3-d]pyrimidine-5-carboxylate (CID 2421482) is ethyl 1-benzyl-2,4-dioxo-7-(3,4,5-trimethoxyphenyl)pyrido[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-2,4-dioxo-7-(3,4,5-trimethoxyphenyl)pyrido[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 1-benzyl-2,4-dioxo-7-(3,4,5-trimethoxyphenyl)pyrido[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1cc(-c2cc(OC)c(OC)c(OC)c2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-2,4-dioxo-7-(3,4,5-trimethoxyphenyl)pyrido[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is LXOGFLCEISHOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O7/c1-5-36-25(31)17-13-18(16-11-19(33-2)22(35-4)20(12-16)34-3)27-23-21(17)24(30)28-26(32)29(23)14-15-9-7-6-8-10-15/h6-13H,5,14H2,1-4H3,(H,28,30,32).
What are the key properties of ethyl 1-benzyl-2,4-dioxo-7-(3,4,5-trimethoxyphenyl)pyrido[2,3-d]pyrimidine-5-carboxylate?
ethyl 1-benzyl-2,4-dioxo-7-(3,4,5-trimethoxyphenyl)pyrido[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 491.50 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-2,4-dioxo-7-(3,4,5-trimethoxyphenyl)pyrido[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 2421482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).