4-(4-methoxyphenyl)-6-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-(3-methylbutylsulfanyl)pyrimidine-5-carbonitrile

C25H27N5O2S — CID 162639287

IUPAC4-(4-methoxyphenyl)-6-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-(3-methylbutylsulfanyl)pyrimidine-5-carbonitrile
SMILESCOc1ccc(/C=N\Nc2nc(SCCC(C)C)nc(-c3ccc(OC)cc3)c2C#N)cc1
InChIInChI=1S/C25H27N5O2S/c1-17(2)13-14-33-25-28-23(19-7-11-21(32-4)12-8-19)22(15-26)24(29-25)30-27-16-18-5-9-20(31-3)10-6-18/h5-12,16-17H,13-14H2,1-4H3,(H,28,29,30)/b27-16-
InChIKeyQVVBGKQSSBLJRE-YUMHPJSZSA-N
MW461.59 g/mol
LogP5.62
Rot. Bonds10

About 4-(4-methoxyphenyl)-6-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-(3-methylbutylsulfanyl)pyrimidine-5-carbonitrile

4-(4-methoxyphenyl)-6-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-(3-methylbutylsulfanyl)pyrimidine-5-carbonitrile (PubChem CID 162639287) has the molecular formula C25H27N5O2S and a molecular weight of 461.59 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-6-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-(3-methylbutylsulfanyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-6-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-(3-methylbutylsulfanyl)pyrimidine-5-carbonitrile
PubChem CID162639287
Molecular FormulaC25H27N5O2S
Molecular Weight461.59 g/mol
Exact Mass461.19
IUPAC Name4-(4-methoxyphenyl)-6-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-(3-methylbutylsulfanyl)pyrimidine-5-carbonitrile
SMILESCOc1ccc(/C=N\Nc2nc(SCCC(C)C)nc(-c3ccc(OC)cc3)c2C#N)cc1
InChIInChI=1S/C25H27N5O2S/c1-17(2)13-14-33-25-28-23(19-7-11-21(32-4)12-8-19)22(15-26)24(29-25)30-27-16-18-5-9-20(31-3)10-6-18/h5-12,16-17H,13-14H2,1-4H3,(H,28,29,30)/b27-16-
InChIKeyQVVBGKQSSBLJRE-YUMHPJSZSA-N
XLogP5.62
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.59
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-6-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-(3-methylbutylsulfanyl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-methoxyphenyl)-6-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-(3-methylbutylsulfanyl)pyrimidine-5-carbonitrile (CID 162639287) is 4-(4-methoxyphenyl)-6-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-(3-methylbutylsulfanyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-methoxyphenyl)-6-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-(3-methylbutylsulfanyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-methoxyphenyl)-6-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-(3-methylbutylsulfanyl)pyrimidine-5-carbonitrile is COc1ccc(/C=N\Nc2nc(SCCC(C)C)nc(-c3ccc(OC)cc3)c2C#N)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-6-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-(3-methylbutylsulfanyl)pyrimidine-5-carbonitrile?
The InChIKey is QVVBGKQSSBLJRE-YUMHPJSZSA-N. The full InChI is InChI=1S/C25H27N5O2S/c1-17(2)13-14-33-25-28-23(19-7-11-21(32-4)12-8-19)22(15-26)24(29-25)30-27-16-18-5-9-20(31-3)10-6-18/h5-12,16-17H,13-14H2,1-4H3,(H,28,29,30)/b27-16-.
What are the key properties of 4-(4-methoxyphenyl)-6-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-(3-methylbutylsulfanyl)pyrimidine-5-carbonitrile?
4-(4-methoxyphenyl)-6-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-(3-methylbutylsulfanyl)pyrimidine-5-carbonitrile has a molecular weight of 461.59 g/mol, XLogP of 5.62, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-6-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-(3-methylbutylsulfanyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 162639287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).