4-hydrazinyl-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile

C22H17N5O2S — CID 155568863

IUPAC4-hydrazinyl-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile
SMILESCc1ccc2oc(=O)cc(CSc3nc(NN)c(C#N)c(-c4ccccc4)n3)c2c1
InChIInChI=1S/C22H17N5O2S/c1-13-7-8-18-16(9-13)15(10-19(28)29-18)12-30-22-25-20(14-5-3-2-4-6-14)17(11-23)21(26-22)27-24/h2-10H,12,24H2,1H3,(H,25,26,27)
InChIKeyDFIYPFQSJSCOER-UHFFFAOYSA-N
MW415.48 g/mol
LogP4.01
Rot. Bonds5

About 4-hydrazinyl-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile

4-hydrazinyl-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile (PubChem CID 155568863) has the molecular formula C22H17N5O2S and a molecular weight of 415.48 g/mol. Its IUPAC name is 4-hydrazinyl-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-hydrazinyl-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile
PubChem CID155568863
Molecular FormulaC22H17N5O2S
Molecular Weight415.48 g/mol
Exact Mass415.11
IUPAC Name4-hydrazinyl-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile
SMILESCc1ccc2oc(=O)cc(CSc3nc(NN)c(C#N)c(-c4ccccc4)n3)c2c1
InChIInChI=1S/C22H17N5O2S/c1-13-7-8-18-16(9-13)15(10-19(28)29-18)12-30-22-25-20(14-5-3-2-4-6-14)17(11-23)21(26-22)27-24/h2-10H,12,24H2,1H3,(H,25,26,27)
InChIKeyDFIYPFQSJSCOER-UHFFFAOYSA-N
XLogP4.01
TPSA117.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-hydrazinyl-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(6-Methyl-2-oxochromen-4-yl)methylsulfanyl]-4-phenyl-6-piperazin-1-ylpyrimidine-5-carbonitrile
CID 155534509
4-(Benzylamino)-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile
CID 155550302
2-[(6-Methyl-2-oxochromen-4-yl)methylsulfanyl]-4-morpholin-4-yl-6-phenylpyrimidine-5-carbonitrile
CID 155556780
6-Methyl-4-[(4-phenylquinazolin-2-yl)sulfanylmethyl]chromen-2-one
CID 4749995
4-[(4-Anilinoquinazolin-2-yl)sulfanylmethyl]-6-methylchromen-2-one
CID 168289541
4-Hydrazinyl-2-[(2-oxochromen-4-yl)methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile
CID 172456469
[[5-Cyano-6-(4-methoxyphenyl)-2-propan-2-ylsulfanylpyrimidin-4-yl]amino]thiourea
CID 155927701
4-(4-methoxyphenyl)-6-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile
CID 156597581
4-(4-methoxyphenyl)-6-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-(3-methylbutylsulfanyl)pyrimidine-5-carbonitrile
CID 162639287
[[5-Cyano-6-(4-methoxyphenyl)-2-propan-2-ylsulfanylpyrimidin-4-yl]amino]urea
CID 162639364
[[5-Cyano-6-(4-methoxyphenyl)-2-(2-methylpropylsulfanyl)pyrimidin-4-yl]amino]thiourea
CID 155926938
4-Hydrazinyl-6-(4-methoxyphenyl)-2-(3-methylbutylsulfanyl)pyrimidine-5-carbonitrile
CID 155926984

Frequently Asked Questions

What is the IUPAC name of 4-hydrazinyl-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile?
The IUPAC name of 4-hydrazinyl-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile (CID 155568863) is 4-hydrazinyl-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-hydrazinyl-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-hydrazinyl-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile is Cc1ccc2oc(=O)cc(CSc3nc(NN)c(C#N)c(-c4ccccc4)n3)c2c1.
What is the InChIKey of 4-hydrazinyl-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile?
The InChIKey is DFIYPFQSJSCOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O2S/c1-13-7-8-18-16(9-13)15(10-19(28)29-18)12-30-22-25-20(14-5-3-2-4-6-14)17(11-23)21(26-22)27-24/h2-10H,12,24H2,1H3,(H,25,26,27).
What are the key properties of 4-hydrazinyl-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile?
4-hydrazinyl-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile has a molecular weight of 415.48 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydrazinyl-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 155568863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).