2-[2-[[2-(2,5-dimethoxyphenyl)sulfanyl-6-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

C27H23N5O4S — CID 168571641

IUPAC2-[2-[[2-(2,5-dimethoxyphenyl)sulfanyl-6-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccc(OC)c(Sc2cccc(OC)c2C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c1
InChIInChI=1S/C27H23N5O4S/c1-34-18-12-13-22(36-3)24(14-18)37-23-11-7-10-21(35-2)20(23)16-29-32-27-30-25(17-8-5-4-6-9-17)19(15-28)26(33)31-27/h4-14,16H,1-3H3,(H2,30,31,32,33)
InChIKeyDYDXSYCRFRXPNK-UHFFFAOYSA-N
MW513.58 g/mol
LogP4.93
Rot. Bonds9

About 2-[2-[[2-(2,5-dimethoxyphenyl)sulfanyl-6-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

2-[2-[[2-(2,5-dimethoxyphenyl)sulfanyl-6-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 168571641) has the molecular formula C27H23N5O4S and a molecular weight of 513.58 g/mol. Its IUPAC name is 2-[2-[[2-(2,5-dimethoxyphenyl)sulfanyl-6-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[[2-(2,5-dimethoxyphenyl)sulfanyl-6-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID168571641
Molecular FormulaC27H23N5O4S
Molecular Weight513.58 g/mol
Exact Mass513.15
IUPAC Name2-[2-[[2-(2,5-dimethoxyphenyl)sulfanyl-6-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccc(OC)c(Sc2cccc(OC)c2C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c1
InChIInChI=1S/C27H23N5O4S/c1-34-18-12-13-22(36-3)24(14-18)37-23-11-7-10-21(35-2)20(23)16-29-32-27-30-25(17-8-5-4-6-9-17)19(15-28)26(33)31-27/h4-14,16H,1-3H3,(H2,30,31,32,33)
InChIKeyDYDXSYCRFRXPNK-UHFFFAOYSA-N
XLogP4.93
TPSA121.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.58
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[3-(4-methoxyphenyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570946
[3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-4-methoxyphenyl] methyl carbonate
CID 168572775
2-[2-[(2-chloro-6-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572731
2-[2-[(3,5-dimethoxynaphthalen-2-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572411
2-[2-[(6-bromo-2-fluoro-3-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572094
2-[2-[(2-bromo-4-fluoro-6-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571612
2-[2-[[2-(3,4-dimethylphenoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572252
6-oxo-2-[2-[(4-phenoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572714
2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135535697
2-[2-[[3,5-di(propan-2-yloxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573084
2-[2-[[3-[[di(propan-2-yl)amino]methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572820
2-[2-[(4-ethoxy-2,6-difluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571743

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(2,5-dimethoxyphenyl)sulfanyl-6-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[[2-(2,5-dimethoxyphenyl)sulfanyl-6-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 168571641) is 2-[2-[[2-(2,5-dimethoxyphenyl)sulfanyl-6-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[[2-(2,5-dimethoxyphenyl)sulfanyl-6-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[[2-(2,5-dimethoxyphenyl)sulfanyl-6-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is COc1ccc(OC)c(Sc2cccc(OC)c2C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c1.
What is the InChIKey of 2-[2-[[2-(2,5-dimethoxyphenyl)sulfanyl-6-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is DYDXSYCRFRXPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O4S/c1-34-18-12-13-22(36-3)24(14-18)37-23-11-7-10-21(35-2)20(23)16-29-32-27-30-25(17-8-5-4-6-9-17)19(15-28)26(33)31-27/h4-14,16H,1-3H3,(H2,30,31,32,33).
What are the key properties of 2-[2-[[2-(2,5-dimethoxyphenyl)sulfanyl-6-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[2-[[2-(2,5-dimethoxyphenyl)sulfanyl-6-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 513.58 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(2,5-dimethoxyphenyl)sulfanyl-6-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168571641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).