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

C17H12ClN3O3 — CID 20562041

IUPAC5-chloro-7-oxo-2-phenyl-8-prop-2-enylpyrido[2,3-d]pyrimidine-6-carboxylic acid
SMILESC=CCn1c(=O)c(C(=O)O)c(Cl)c2cnc(-c3ccccc3)nc21
InChIInChI=1S/C17H12ClN3O3/c1-2-8-21-15-11(13(18)12(16(21)22)17(23)24)9-19-14(20-15)10-6-4-3-5-7-10/h2-7,9H,1,8H2,(H,23,24)
InChIKeyWKPUJTHWFOPCEM-UHFFFAOYSA-N
MW341.75 g/mol
LogP3.00
Rot. Bonds4

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

5-chloro-7-oxo-2-phenyl-8-prop-2-enylpyrido[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 20562041) has the molecular formula C17H12ClN3O3 and a molecular weight of 341.75 g/mol. Its IUPAC name is 5-chloro-7-oxo-2-phenyl-8-prop-2-enylpyrido[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name5-chloro-7-oxo-2-phenyl-8-prop-2-enylpyrido[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID20562041
Molecular FormulaC17H12ClN3O3
Molecular Weight341.75 g/mol
Exact Mass341.06
IUPAC Name5-chloro-7-oxo-2-phenyl-8-prop-2-enylpyrido[2,3-d]pyrimidine-6-carboxylic acid
SMILESC=CCn1c(=O)c(C(=O)O)c(Cl)c2cnc(-c3ccccc3)nc21
InChIInChI=1S/C17H12ClN3O3/c1-2-8-21-15-11(13(18)12(16(21)22)17(23)24)9-19-14(20-15)10-6-4-3-5-7-10/h2-7,9H,1,8H2,(H,23,24)
InChIKeyWKPUJTHWFOPCEM-UHFFFAOYSA-N
XLogP3.00
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.75
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

ethyl 5-chloro-7-oxo-2-phenyl-8-prop-2-enylpyrido[2,3-d]pyrimidine-6-carboxylate
CID 12784119
ethyl 5-hydroxy-7-oxo-2-phenyl-8-propylpyrido[2,3-d]pyrimidine-6-carboxylate
CID 54729615
3-[2-(azepan-1-yl)-2-oxoethyl]-1-ethyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 53116358
7-methyl-2-oxo-1-prop-2-enyl-4-pyrrolidin-1-yl-1,8-naphthyridine-3-carboxylic acid
CID 20524649
(2R)-N-(5-chloro-2-pyridinyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 9407482
5-methyl-2-phenyl-3-prop-2-enylpyrimidin-4-one
CID 142016794
2-[(5-hydroxy-8-methyl-7-oxo-2-phenylpyrido[2,3-d]pyrimidine-6-carbonyl)amino]acetic acid
CID 54741099
N-[(4-ethylphenyl)methyl]-2-(1-methyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-3-yl)acetamide
CID 53116477
3-ethyl-7-phenyl-2-sulfanylidene-1H-pyrimido[4,5-d]pyrimidin-4-one
CID 95916029
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-quinolin-5-ylpropanamide
CID 46526290
(2R)-N-cyclopropyl-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 7886135
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-phenylpropanamide
CID 4814030

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-oxo-2-phenyl-8-prop-2-enylpyrido[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 5-chloro-7-oxo-2-phenyl-8-prop-2-enylpyrido[2,3-d]pyrimidine-6-carboxylic acid (CID 20562041) is 5-chloro-7-oxo-2-phenyl-8-prop-2-enylpyrido[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 5-chloro-7-oxo-2-phenyl-8-prop-2-enylpyrido[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 5-chloro-7-oxo-2-phenyl-8-prop-2-enylpyrido[2,3-d]pyrimidine-6-carboxylic acid is C=CCn1c(=O)c(C(=O)O)c(Cl)c2cnc(-c3ccccc3)nc21.
What is the InChIKey of 5-chloro-7-oxo-2-phenyl-8-prop-2-enylpyrido[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is WKPUJTHWFOPCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O3/c1-2-8-21-15-11(13(18)12(16(21)22)17(23)24)9-19-14(20-15)10-6-4-3-5-7-10/h2-7,9H,1,8H2,(H,23,24).
What are the key properties of 5-chloro-7-oxo-2-phenyl-8-prop-2-enylpyrido[2,3-d]pyrimidine-6-carboxylic acid?
5-chloro-7-oxo-2-phenyl-8-prop-2-enylpyrido[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 341.75 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-oxo-2-phenyl-8-prop-2-enylpyrido[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 20562041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).