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

C18H17Cl2N3O4 — CID 78351749

IUPACprop-2-enyl 5-(3,4-dichlorophenyl)-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(Cl)c(Cl)c1
InChIInChI=1S/C18H17Cl2N3O4/c1-3-6-27-17(25)12-8(2)21-15-14(16(24)23-18(26)22-15)13(12)9-4-5-10(19)11(20)7-9/h3-5,7,13-15,21H,1,6H2,2H3,(H2,22,23,24,26)
InChIKeyPSGYZVOEUNUKNX-UHFFFAOYSA-N
MW410.26 g/mol
LogP2.47
Rot. Bonds4

About 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

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 (PubChem CID 78351749) has the molecular formula C18H17Cl2N3O4 and a molecular weight of 410.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameprop-2-enyl 5-(3,4-dichlorophenyl)-7-methyl-2,4-dioxo-4a,5,8,8a-tetrahydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID78351749
Molecular FormulaC18H17Cl2N3O4
Molecular Weight410.26 g/mol
Exact Mass409.06
IUPAC Nameprop-2-enyl 5-(3,4-dichlorophenyl)-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(Cl)c(Cl)c1
InChIInChI=1S/C18H17Cl2N3O4/c1-3-6-27-17(25)12-8(2)21-15-14(16(24)23-18(26)22-15)13(12)9-4-5-10(19)11(20)7-9/h3-5,7,13-15,21H,1,6H2,2H3,(H2,22,23,24,26)
InChIKeyPSGYZVOEUNUKNX-UHFFFAOYSA-N
XLogP2.47
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.26
LogP ≤ 52.47
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-(3,4-dichlorophenyl)-7-methyl-2,4-dioxo-4a,5,8,8a-tetrahydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCOC(=O)C1=C(C)NC2NC(=O)NC(=O)C2C1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 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?
The InChIKey is PSGYZVOEUNUKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O4/c1-3-6-27-17(25)12-8(2)21-15-14(16(24)23-18(26)22-15)13(12)9-4-5-10(19)11(20)7-9/h3-5,7,13-15,21H,1,6H2,2H3,(H2,22,23,24,26).
What are the key properties of 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?
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 has a molecular weight of 410.26 g/mol, XLogP of 2.47, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 5-(3,4-dichlorophenyl)-7-methyl-2,4-dioxo-4a,5,8,8a-tetrahydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 78351749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).