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

C18H18FN3O4 — CID 78345063

IUPACprop-2-enyl 5-(4-fluorophenyl)-7-methyl-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)C2C1c1ccc(F)cc1
InChIInChI=1S/C18H18FN3O4/c1-3-8-26-17(24)12-9(2)20-15-14(16(23)22-18(25)21-15)13(12)10-4-6-11(19)7-5-10/h3-7,13-15,20H,1,8H2,2H3,(H2,21,22,23,25)
InChIKeyZRBMXARQPNPLHF-UHFFFAOYSA-N
MW359.36 g/mol
LogP1.30
Rot. Bonds4

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

prop-2-enyl 5-(4-fluorophenyl)-7-methyl-2,4-dioxo-4a,5,8,8a-tetrahydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 78345063) has the molecular formula C18H18FN3O4 and a molecular weight of 359.36 g/mol. Its IUPAC name is prop-2-enyl 5-(4-fluorophenyl)-7-methyl-2,4-dioxo-4a,5,8,8a-tetrahydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 5-(4-fluorophenyl)-7-methyl-2,4-dioxo-4a,5,8,8a-tetrahydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID78345063
Molecular FormulaC18H18FN3O4
Molecular Weight359.36 g/mol
Exact Mass359.13
IUPAC Nameprop-2-enyl 5-(4-fluorophenyl)-7-methyl-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)C2C1c1ccc(F)cc1
InChIInChI=1S/C18H18FN3O4/c1-3-8-26-17(24)12-9(2)20-15-14(16(23)22-18(25)21-15)13(12)10-4-6-11(19)7-5-10/h3-7,13-15,20H,1,8H2,2H3,(H2,21,22,23,25)
InChIKeyZRBMXARQPNPLHF-UHFFFAOYSA-N
XLogP1.30
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

prop-2-enyl 5-(3,4-dichlorophenyl)-7-methyl-2,4-dioxo-4a,5,8,8a-tetrahydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 78351749
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
bis(prop-2-enyl) 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 34255501
prop-2-enyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 623634
prop-2-enyl (5S)-5-(4-fluorophenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 7125694
prop-2-enyl (4S)-4-(4-methoxycarbonylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7283152
prop-2-enyl (4S)-6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7102823
ethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 650029
prop-2-enyl (5R)-5-(4-fluorophenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
CID 7172543
prop-2-enyl 6-methyl-2-oxo-4-pyridin-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 23912859
bis(prop-2-enyl) 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 58693486
prop-2-enyl (4R)-4-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7182264

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 5-(4-fluorophenyl)-7-methyl-2,4-dioxo-4a,5,8,8a-tetrahydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of prop-2-enyl 5-(4-fluorophenyl)-7-methyl-2,4-dioxo-4a,5,8,8a-tetrahydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 78345063) is prop-2-enyl 5-(4-fluorophenyl)-7-methyl-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 5-(4-fluorophenyl)-7-methyl-2,4-dioxo-4a,5,8,8a-tetrahydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for prop-2-enyl 5-(4-fluorophenyl)-7-methyl-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)C2C1c1ccc(F)cc1.
What is the InChIKey of prop-2-enyl 5-(4-fluorophenyl)-7-methyl-2,4-dioxo-4a,5,8,8a-tetrahydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is ZRBMXARQPNPLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O4/c1-3-8-26-17(24)12-9(2)20-15-14(16(23)22-18(25)21-15)13(12)10-4-6-11(19)7-5-10/h3-7,13-15,20H,1,8H2,2H3,(H2,21,22,23,25).
What are the key properties of prop-2-enyl 5-(4-fluorophenyl)-7-methyl-2,4-dioxo-4a,5,8,8a-tetrahydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate?
prop-2-enyl 5-(4-fluorophenyl)-7-methyl-2,4-dioxo-4a,5,8,8a-tetrahydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 359.36 g/mol, XLogP of 1.30, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 5-(4-fluorophenyl)-7-methyl-2,4-dioxo-4a,5,8,8a-tetrahydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 78345063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).