prop-2-enyl 5-(4-methoxyphenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate

C21H21N3O5 — CID 78363787

IUPACprop-2-enyl 5-(4-methoxyphenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate
SMILESC=CCOC(=O)c1c(C)nc2c(c1-c1ccc(OC)cc1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H21N3O5/c1-6-11-29-20(26)15-12(2)22-18-17(19(25)24(4)21(27)23(18)3)16(15)13-7-9-14(28-5)10-8-13/h6-10H,1,11H2,2-5H3
InChIKeyDEAFRGCAUTVLIM-UHFFFAOYSA-N
MW395.42 g/mol
LogP1.96
Rot. Bonds5

About prop-2-enyl 5-(4-methoxyphenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate

prop-2-enyl 5-(4-methoxyphenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 78363787) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is prop-2-enyl 5-(4-methoxyphenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 5-(4-methoxyphenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID78363787
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Nameprop-2-enyl 5-(4-methoxyphenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate
SMILESC=CCOC(=O)c1c(C)nc2c(c1-c1ccc(OC)cc1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H21N3O5/c1-6-11-29-20(26)15-12(2)22-18-17(19(25)24(4)21(27)23(18)3)16(15)13-7-9-14(28-5)10-8-13/h6-10H,1,11H2,2-5H3
InChIKeyDEAFRGCAUTVLIM-UHFFFAOYSA-N
XLogP1.96
TPSA92.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 5-(3,4-dimethoxyphenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 73485187
2-methylpropyl 1,3,7-trimethyl-5-(4-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 73485141
prop-2-enyl 5-(4-methoxycarbonylphenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-8-ium-6-carboxylate
CID 74746041
2-methylpropyl 5-(3-fluorophenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 73485143
5-(4-methoxyphenyl)-1,3,8,8-tetramethyl-7,9-dihydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 73485040
prop-2-enyl 5-(4-methoxycarbonylphenyl)-7-methyl-4-oxo-2-propylsulfanyl-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 156590408
prop-2-enyl (5S)-5-(3-methoxyphenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
CID 7172550
methyl 4-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaen-2-yl)benzoate
CID 4860599
prop-2-enyl 2-butylsulfanyl-5-(4-methoxycarbonylphenyl)-7-methyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 156593317
4-(7-amino-6-cyano-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)benzoic acid
CID 102373727
5-(4-chlorophenyl)-1,3,7-trimethyl-6-nitropyrido[2,3-d]pyrimidine-2,4-dione
CID 102139568
2-cyano-2-[6-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetamide
CID 132605882

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 5-(4-methoxyphenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of prop-2-enyl 5-(4-methoxyphenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate (CID 78363787) is prop-2-enyl 5-(4-methoxyphenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for prop-2-enyl 5-(4-methoxyphenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for prop-2-enyl 5-(4-methoxyphenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate is C=CCOC(=O)c1c(C)nc2c(c1-c1ccc(OC)cc1)c(=O)n(C)c(=O)n2C.
What is the InChIKey of prop-2-enyl 5-(4-methoxyphenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is DEAFRGCAUTVLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-6-11-29-20(26)15-12(2)22-18-17(19(25)24(4)21(27)23(18)3)16(15)13-7-9-14(28-5)10-8-13/h6-10H,1,11H2,2-5H3.
What are the key properties of prop-2-enyl 5-(4-methoxyphenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate?
prop-2-enyl 5-(4-methoxyphenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 395.42 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 5-(4-methoxyphenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 78363787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).