prop-2-enyl 5-(4-methoxycarbonylphenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-8-ium-6-carboxylate

C22H22N3O6+ — CID 74746041

IUPACprop-2-enyl 5-(4-methoxycarbonylphenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-8-ium-6-carboxylate
SMILESC=CCOC(=O)c1c(C)[nH+]c2c(c1-c1ccc(C(=O)OC)cc1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C22H21N3O6/c1-6-11-31-21(28)15-12(2)23-18-17(19(26)25(4)22(29)24(18)3)16(15)13-7-9-14(10-8-13)20(27)30-5/h6-10H,1,11H2,2-5H3/p+1
InChIKeyXJFAFOSZDWUJHX-UHFFFAOYSA-O
MW424.43 g/mol
LogP1.16
Rot. Bonds5

About prop-2-enyl 5-(4-methoxycarbonylphenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-8-ium-6-carboxylate

prop-2-enyl 5-(4-methoxycarbonylphenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-8-ium-6-carboxylate (PubChem CID 74746041) has the molecular formula C22H22N3O6+ and a molecular weight of 424.43 g/mol. Its IUPAC name is prop-2-enyl 5-(4-methoxycarbonylphenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-8-ium-6-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 5-(4-methoxycarbonylphenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-8-ium-6-carboxylate
PubChem CID74746041
Molecular FormulaC22H22N3O6+
Molecular Weight424.43 g/mol
Exact Mass424.15
IUPAC Nameprop-2-enyl 5-(4-methoxycarbonylphenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-8-ium-6-carboxylate
SMILESC=CCOC(=O)c1c(C)[nH+]c2c(c1-c1ccc(C(=O)OC)cc1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C22H21N3O6/c1-6-11-31-21(28)15-12(2)23-18-17(19(26)25(4)22(29)24(18)3)16(15)13-7-9-14(10-8-13)20(27)30-5/h6-10H,1,11H2,2-5H3/p+1
InChIKeyXJFAFOSZDWUJHX-UHFFFAOYSA-O
XLogP1.16
TPSA110.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 51.16
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

prop-2-enyl 5-(4-methoxyphenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 78363787
prop-2-enyl (5S)-5-(4-methoxycarbonylphenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
CID 41092565
prop-2-enyl (5R)-5-(4-methoxycarbonylphenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
CID 41092564
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 2-butylsulfanyl-5-(4-methoxycarbonylphenyl)-7-methyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 156593317
methyl 4-(4-carbamoyl-2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)benzoate
CID 3549539
methyl 4-(4-prop-2-enoxyphenyl)benzoate
CID 22625454
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
methyl 4-(4-carbamoyl-2-ethyl-5-methyl-1-prop-2-enylpyrrol-3-yl)benzoate
CID 3678041
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
prop-2-enyl (4S)-4-(4-methoxycarbonylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7283152
prop-2-enyl (5S)-1,3,7-trimethyl-2,4-dioxo-5-phenyl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
CID 7172538

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 5-(4-methoxycarbonylphenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-8-ium-6-carboxylate?
The IUPAC name of prop-2-enyl 5-(4-methoxycarbonylphenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-8-ium-6-carboxylate (CID 74746041) is prop-2-enyl 5-(4-methoxycarbonylphenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-8-ium-6-carboxylate.
What is the SMILES notation for prop-2-enyl 5-(4-methoxycarbonylphenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-8-ium-6-carboxylate?
The canonical SMILES for prop-2-enyl 5-(4-methoxycarbonylphenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-8-ium-6-carboxylate is C=CCOC(=O)c1c(C)[nH+]c2c(c1-c1ccc(C(=O)OC)cc1)c(=O)n(C)c(=O)n2C.
What is the InChIKey of prop-2-enyl 5-(4-methoxycarbonylphenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-8-ium-6-carboxylate?
The InChIKey is XJFAFOSZDWUJHX-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H21N3O6/c1-6-11-31-21(28)15-12(2)23-18-17(19(26)25(4)22(29)24(18)3)16(15)13-7-9-14(10-8-13)20(27)30-5/h6-10H,1,11H2,2-5H3/p+1.
What are the key properties of prop-2-enyl 5-(4-methoxycarbonylphenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-8-ium-6-carboxylate?
prop-2-enyl 5-(4-methoxycarbonylphenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-8-ium-6-carboxylate has a molecular weight of 424.43 g/mol, XLogP of 1.16, 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-methoxycarbonylphenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-8-ium-6-carboxylate is sourced from PubChem (CID 74746041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).