ethyl 5-chloro-7-oxo-2-phenyl-8-prop-2-enylpyrido[2,3-d]pyrimidine-6-carboxylate

C19H16ClN3O3 — CID 12784119

IUPACethyl 5-chloro-7-oxo-2-phenyl-8-prop-2-enylpyrido[2,3-d]pyrimidine-6-carboxylate
SMILESC=CCn1c(=O)c(C(=O)OCC)c(Cl)c2cnc(-c3ccccc3)nc21
InChIInChI=1S/C19H16ClN3O3/c1-3-10-23-17-13(15(20)14(18(23)24)19(25)26-4-2)11-21-16(22-17)12-8-6-5-7-9-12/h3,5-9,11H,1,4,10H2,2H3
InChIKeyVZPSZNKXFKEINA-UHFFFAOYSA-N
MW369.81 g/mol
LogP3.47
Rot. Bonds5

About ethyl 5-chloro-7-oxo-2-phenyl-8-prop-2-enylpyrido[2,3-d]pyrimidine-6-carboxylate

ethyl 5-chloro-7-oxo-2-phenyl-8-prop-2-enylpyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 12784119) has the molecular formula C19H16ClN3O3 and a molecular weight of 369.81 g/mol. Its IUPAC name is ethyl 5-chloro-7-oxo-2-phenyl-8-prop-2-enylpyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-7-oxo-2-phenyl-8-prop-2-enylpyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID12784119
Molecular FormulaC19H16ClN3O3
Molecular Weight369.81 g/mol
Exact Mass369.09
IUPAC Nameethyl 5-chloro-7-oxo-2-phenyl-8-prop-2-enylpyrido[2,3-d]pyrimidine-6-carboxylate
SMILESC=CCn1c(=O)c(C(=O)OCC)c(Cl)c2cnc(-c3ccccc3)nc21
InChIInChI=1S/C19H16ClN3O3/c1-3-10-23-17-13(15(20)14(18(23)24)19(25)26-4-2)11-21-16(22-17)12-8-6-5-7-9-12/h3,5-9,11H,1,4,10H2,2H3
InChIKeyVZPSZNKXFKEINA-UHFFFAOYSA-N
XLogP3.47
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.81
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 ethyl 5-chloro-7-oxo-2-phenyl-8-prop-2-enylpyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-chloro-7-oxo-2-phenyl-8-prop-2-enylpyrido[2,3-d]pyrimidine-6-carboxylate (CID 12784119) is ethyl 5-chloro-7-oxo-2-phenyl-8-prop-2-enylpyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-chloro-7-oxo-2-phenyl-8-prop-2-enylpyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-chloro-7-oxo-2-phenyl-8-prop-2-enylpyrido[2,3-d]pyrimidine-6-carboxylate is C=CCn1c(=O)c(C(=O)OCC)c(Cl)c2cnc(-c3ccccc3)nc21.
What is the InChIKey of ethyl 5-chloro-7-oxo-2-phenyl-8-prop-2-enylpyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is VZPSZNKXFKEINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O3/c1-3-10-23-17-13(15(20)14(18(23)24)19(25)26-4-2)11-21-16(22-17)12-8-6-5-7-9-12/h3,5-9,11H,1,4,10H2,2H3.
What are the key properties of ethyl 5-chloro-7-oxo-2-phenyl-8-prop-2-enylpyrido[2,3-d]pyrimidine-6-carboxylate?
ethyl 5-chloro-7-oxo-2-phenyl-8-prop-2-enylpyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 369.81 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-7-oxo-2-phenyl-8-prop-2-enylpyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 12784119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).