3-(4-chlorophenyl)-5,7-dimethyl-6-phenyldiazenyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one

C21H16ClN5OS — CID 10812147

IUPAC3-(4-chlorophenyl)-5,7-dimethyl-6-phenyldiazenyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one
SMILESCc1nc2[nH]c(=S)n(-c3ccc(Cl)cc3)c(=O)c2c(C)c1/N=N/c1ccccc1
InChIInChI=1S/C21H16ClN5OS/c1-12-17-19(23-13(2)18(12)26-25-15-6-4-3-5-7-15)24-21(29)27(20(17)28)16-10-8-14(22)9-11-16/h3-11H,1-2H3,(H,23,24,29)/b26-25+
InChIKeyUNDUAEMNXKJFRU-OCEACIFDSA-N
MW421.91 g/mol
LogP6.13
Rot. Bonds3

About 3-(4-chlorophenyl)-5,7-dimethyl-6-phenyldiazenyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one

3-(4-chlorophenyl)-5,7-dimethyl-6-phenyldiazenyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one (PubChem CID 10812147) has the molecular formula C21H16ClN5OS and a molecular weight of 421.91 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5,7-dimethyl-6-phenyldiazenyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5,7-dimethyl-6-phenyldiazenyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one
PubChem CID10812147
Molecular FormulaC21H16ClN5OS
Molecular Weight421.91 g/mol
Exact Mass421.08
IUPAC Name3-(4-chlorophenyl)-5,7-dimethyl-6-phenyldiazenyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one
SMILESCc1nc2[nH]c(=S)n(-c3ccc(Cl)cc3)c(=O)c2c(C)c1/N=N/c1ccccc1
InChIInChI=1S/C21H16ClN5OS/c1-12-17-19(23-13(2)18(12)26-25-15-6-4-3-5-7-15)24-21(29)27(20(17)28)16-10-8-14(22)9-11-16/h3-11H,1-2H3,(H,23,24,29)/b26-25+
InChIKeyUNDUAEMNXKJFRU-OCEACIFDSA-N
XLogP6.13
TPSA75.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.91
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-5,6-diphenyl-2-sulfanylidene-1H-furo[2,3-d]pyrimidin-4-one
CID 11293351
11,13-dimethyl-12-phenyldiazenyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one
CID 10021886
11,13-dimethyl-12-[(4-methylphenyl)diazenyl]-5-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 170908787
7-(4-chlorophenyl)-3-(2-methoxyphenyl)-5-phenyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one
CID 100991287
5-[(4-chlorophenyl)diazenyl]-4-methyl-2-oxo-6-phenyl-1H-pyridine-3-carbonitrile
CID 137207284
3-(4-chlorophenyl)-6-ethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 2877386
6-amino-1-(4-chlorophenyl)-2-sulfanylidenepyrimidin-4-one
CID 821249
3-(4-chlorophenyl)-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 3283448
4-[(4-chlorophenyl)diazenyl]-2,5-diphenyl-1H-pyrazol-3-one
CID 3109320
3-(4-chlorophenyl)-4,5-diphenyl-1H-imidazole-2-thione
CID 23629014
3-(4-chlorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 902214
1-(4-chlorophenyl)-5-(2,2-diphenylethenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 91020063

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5,7-dimethyl-6-phenyldiazenyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(4-chlorophenyl)-5,7-dimethyl-6-phenyldiazenyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one (CID 10812147) is 3-(4-chlorophenyl)-5,7-dimethyl-6-phenyldiazenyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)-5,7-dimethyl-6-phenyldiazenyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(4-chlorophenyl)-5,7-dimethyl-6-phenyldiazenyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one is Cc1nc2[nH]c(=S)n(-c3ccc(Cl)cc3)c(=O)c2c(C)c1/N=N/c1ccccc1.
What is the InChIKey of 3-(4-chlorophenyl)-5,7-dimethyl-6-phenyldiazenyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is UNDUAEMNXKJFRU-OCEACIFDSA-N. The full InChI is InChI=1S/C21H16ClN5OS/c1-12-17-19(23-13(2)18(12)26-25-15-6-4-3-5-7-15)24-21(29)27(20(17)28)16-10-8-14(22)9-11-16/h3-11H,1-2H3,(H,23,24,29)/b26-25+.
What are the key properties of 3-(4-chlorophenyl)-5,7-dimethyl-6-phenyldiazenyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one?
3-(4-chlorophenyl)-5,7-dimethyl-6-phenyldiazenyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 421.91 g/mol, XLogP of 6.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5,7-dimethyl-6-phenyldiazenyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 10812147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).