5-(4-chlorophenyl)-7-(2,4-dimethoxyphenyl)-1H-pyrido[2,3-d]pyrimidine-2,4-dithione

C21H16ClN3O2S2 — CID 11178208

IUPAC5-(4-chlorophenyl)-7-(2,4-dimethoxyphenyl)-1H-pyrido[2,3-d]pyrimidine-2,4-dithione
SMILESCOc1ccc(-c2cc(-c3ccc(Cl)cc3)c3c(=S)[nH]c(=S)[nH]c3n2)c(OC)c1
InChIInChI=1S/C21H16ClN3O2S2/c1-26-13-7-8-14(17(9-13)27-2)16-10-15(11-3-5-12(22)6-4-11)18-19(23-16)24-21(29)25-20(18)28/h3-10H,1-2H3,(H2,23,24,25,28,29)
InChIKeyYLADHHLFNJAPRX-UHFFFAOYSA-N
MW441.97 g/mol
LogP6.35
Rot. Bonds4

About 5-(4-chlorophenyl)-7-(2,4-dimethoxyphenyl)-1H-pyrido[2,3-d]pyrimidine-2,4-dithione

5-(4-chlorophenyl)-7-(2,4-dimethoxyphenyl)-1H-pyrido[2,3-d]pyrimidine-2,4-dithione (PubChem CID 11178208) has the molecular formula C21H16ClN3O2S2 and a molecular weight of 441.97 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-7-(2,4-dimethoxyphenyl)-1H-pyrido[2,3-d]pyrimidine-2,4-dithione.

Molecular Properties

Compound Name5-(4-chlorophenyl)-7-(2,4-dimethoxyphenyl)-1H-pyrido[2,3-d]pyrimidine-2,4-dithione
PubChem CID11178208
Molecular FormulaC21H16ClN3O2S2
Molecular Weight441.97 g/mol
Exact Mass441.04
IUPAC Name5-(4-chlorophenyl)-7-(2,4-dimethoxyphenyl)-1H-pyrido[2,3-d]pyrimidine-2,4-dithione
SMILESCOc1ccc(-c2cc(-c3ccc(Cl)cc3)c3c(=S)[nH]c(=S)[nH]c3n2)c(OC)c1
InChIInChI=1S/C21H16ClN3O2S2/c1-26-13-7-8-14(17(9-13)27-2)16-10-15(11-3-5-12(22)6-4-11)18-19(23-16)24-21(29)25-20(18)28/h3-10H,1-2H3,(H2,23,24,25,28,29)
InChIKeyYLADHHLFNJAPRX-UHFFFAOYSA-N
XLogP6.35
TPSA62.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.97
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5,7-bis(4-chlorophenyl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one
CID 6199734
7-(2-hydroxy-4-methoxyphenyl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one
CID 146048988
6-chloro-2-(2,4-dimethoxyphenyl)quinoline-4-carboxylic acid
CID 138811121
7-(4-chlorophenyl)-3-(2-methoxyphenyl)-5-phenyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one
CID 100991287
1-chloro-4-(4-methoxyphenyl)benzene
CID 612791
1-(4-chlorophenyl)-3-[5-cyclopropyl-3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]urea
CID 42687445
4-(4-chlorophenyl)-6-methoxy-2-(4-methoxyphenyl)quinoline
CID 11100859
4-(2,4-dimethoxyphenyl)-6-(3-methylphenyl)pyrimidin-2-amine
CID 75359700
4-amino-5-(1,3-benzodioxol-5-yl)-7-(2,4-dimethoxyphenyl)pyrido[2,3-d][1,3]thiazine-2-thione
CID 10789772
N-(4-chlorophenyl)-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 4150006
3-(4-chlorophenyl)-4,6-dimethoxy-1H-indole
CID 11033510
3-(4-chlorophenyl)-4-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6860822

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-7-(2,4-dimethoxyphenyl)-1H-pyrido[2,3-d]pyrimidine-2,4-dithione?
The IUPAC name of 5-(4-chlorophenyl)-7-(2,4-dimethoxyphenyl)-1H-pyrido[2,3-d]pyrimidine-2,4-dithione (CID 11178208) is 5-(4-chlorophenyl)-7-(2,4-dimethoxyphenyl)-1H-pyrido[2,3-d]pyrimidine-2,4-dithione.
What is the SMILES notation for 5-(4-chlorophenyl)-7-(2,4-dimethoxyphenyl)-1H-pyrido[2,3-d]pyrimidine-2,4-dithione?
The canonical SMILES for 5-(4-chlorophenyl)-7-(2,4-dimethoxyphenyl)-1H-pyrido[2,3-d]pyrimidine-2,4-dithione is COc1ccc(-c2cc(-c3ccc(Cl)cc3)c3c(=S)[nH]c(=S)[nH]c3n2)c(OC)c1.
What is the InChIKey of 5-(4-chlorophenyl)-7-(2,4-dimethoxyphenyl)-1H-pyrido[2,3-d]pyrimidine-2,4-dithione?
The InChIKey is YLADHHLFNJAPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O2S2/c1-26-13-7-8-14(17(9-13)27-2)16-10-15(11-3-5-12(22)6-4-11)18-19(23-16)24-21(29)25-20(18)28/h3-10H,1-2H3,(H2,23,24,25,28,29).
What are the key properties of 5-(4-chlorophenyl)-7-(2,4-dimethoxyphenyl)-1H-pyrido[2,3-d]pyrimidine-2,4-dithione?
5-(4-chlorophenyl)-7-(2,4-dimethoxyphenyl)-1H-pyrido[2,3-d]pyrimidine-2,4-dithione has a molecular weight of 441.97 g/mol, XLogP of 6.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-7-(2,4-dimethoxyphenyl)-1H-pyrido[2,3-d]pyrimidine-2,4-dithione is sourced from PubChem (CID 11178208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).