prop-2-enyl 7-methyl-5-(3-methylphenyl)-2,4-dioxo-4a,5,8,8a-tetrahydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate

C19H21N3O4 — CID 74687117

IUPACprop-2-enyl 7-methyl-5-(3-methylphenyl)-2,4-dioxo-4a,5,8,8a-tetrahydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESC=CCOC(=O)C1=C(C)NC2NC(=O)NC(=O)C2C1c1cccc(C)c1
InChIInChI=1S/C19H21N3O4/c1-4-8-26-18(24)13-11(3)20-16-15(17(23)22-19(25)21-16)14(13)12-7-5-6-10(2)9-12/h4-7,9,14-16,20H,1,8H2,2-3H3,(H2,21,22,23,25)
InChIKeyXFRWULHSTHFBNB-UHFFFAOYSA-N
MW355.39 g/mol
LogP1.47
Rot. Bonds4

About prop-2-enyl 7-methyl-5-(3-methylphenyl)-2,4-dioxo-4a,5,8,8a-tetrahydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate

prop-2-enyl 7-methyl-5-(3-methylphenyl)-2,4-dioxo-4a,5,8,8a-tetrahydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 74687117) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is prop-2-enyl 7-methyl-5-(3-methylphenyl)-2,4-dioxo-4a,5,8,8a-tetrahydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 7-methyl-5-(3-methylphenyl)-2,4-dioxo-4a,5,8,8a-tetrahydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID74687117
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Nameprop-2-enyl 7-methyl-5-(3-methylphenyl)-2,4-dioxo-4a,5,8,8a-tetrahydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESC=CCOC(=O)C1=C(C)NC2NC(=O)NC(=O)C2C1c1cccc(C)c1
InChIInChI=1S/C19H21N3O4/c1-4-8-26-18(24)13-11(3)20-16-15(17(23)22-19(25)21-16)14(13)12-7-5-6-10(2)9-12/h4-7,9,14-16,20H,1,8H2,2-3H3,(H2,21,22,23,25)
InChIKeyXFRWULHSTHFBNB-UHFFFAOYSA-N
XLogP1.47
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 7-methyl-5-(3-methylphenyl)-2,4-dioxo-4a,5,8,8a-tetrahydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of prop-2-enyl 7-methyl-5-(3-methylphenyl)-2,4-dioxo-4a,5,8,8a-tetrahydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 74687117) is prop-2-enyl 7-methyl-5-(3-methylphenyl)-2,4-dioxo-4a,5,8,8a-tetrahydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for prop-2-enyl 7-methyl-5-(3-methylphenyl)-2,4-dioxo-4a,5,8,8a-tetrahydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for prop-2-enyl 7-methyl-5-(3-methylphenyl)-2,4-dioxo-4a,5,8,8a-tetrahydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)NC2NC(=O)NC(=O)C2C1c1cccc(C)c1.
What is the InChIKey of prop-2-enyl 7-methyl-5-(3-methylphenyl)-2,4-dioxo-4a,5,8,8a-tetrahydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is XFRWULHSTHFBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-4-8-26-18(24)13-11(3)20-16-15(17(23)22-19(25)21-16)14(13)12-7-5-6-10(2)9-12/h4-7,9,14-16,20H,1,8H2,2-3H3,(H2,21,22,23,25).
What are the key properties of prop-2-enyl 7-methyl-5-(3-methylphenyl)-2,4-dioxo-4a,5,8,8a-tetrahydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate?
prop-2-enyl 7-methyl-5-(3-methylphenyl)-2,4-dioxo-4a,5,8,8a-tetrahydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 355.39 g/mol, XLogP of 1.47, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 7-methyl-5-(3-methylphenyl)-2,4-dioxo-4a,5,8,8a-tetrahydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 74687117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).