4-(4-methoxyphenyl)-1-methyl-6-oxo-2-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]pyrimidine-5-carbonitrile

C23H23N5O5 — CID 10813400

IUPAC4-(4-methoxyphenyl)-1-methyl-6-oxo-2-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(N/N=C/c3cc(OC)c(OC)c(OC)c3)n(C)c(=O)c2C#N)cc1
InChIInChI=1S/C23H23N5O5/c1-28-22(29)17(12-24)20(15-6-8-16(30-2)9-7-15)26-23(28)27-25-13-14-10-18(31-3)21(33-5)19(11-14)32-4/h6-11,13H,1-5H3,(H,26,27)/b25-13+
InChIKeyOUZIYWBBNLFVAW-DHRITJCHSA-N
MW449.47 g/mol
LogP2.80
Rot. Bonds8

About 4-(4-methoxyphenyl)-1-methyl-6-oxo-2-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]pyrimidine-5-carbonitrile

4-(4-methoxyphenyl)-1-methyl-6-oxo-2-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]pyrimidine-5-carbonitrile (PubChem CID 10813400) has the molecular formula C23H23N5O5 and a molecular weight of 449.47 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-1-methyl-6-oxo-2-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-1-methyl-6-oxo-2-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]pyrimidine-5-carbonitrile
PubChem CID10813400
Molecular FormulaC23H23N5O5
Molecular Weight449.47 g/mol
Exact Mass449.17
IUPAC Name4-(4-methoxyphenyl)-1-methyl-6-oxo-2-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(N/N=C/c3cc(OC)c(OC)c(OC)c3)n(C)c(=O)c2C#N)cc1
InChIInChI=1S/C23H23N5O5/c1-28-22(29)17(12-24)20(15-6-8-16(30-2)9-7-15)26-23(28)27-25-13-14-10-18(31-3)21(33-5)19(11-14)32-4/h6-11,13H,1-5H3,(H,26,27)/b25-13+
InChIKeyOUZIYWBBNLFVAW-DHRITJCHSA-N
XLogP2.80
TPSA119.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

4-(4-methoxyphenyl)-2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1-methyl-6-oxopyrimidine-5-carbonitrile
CID 10668060
4-(4-methoxyphenyl)-1-methyl-2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-6-oxopyrimidine-5-carbonitrile
CID 10669012
4-(4-methoxyphenyl)-2-(3-methylbutylsulfanyl)-6-[(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]pyrimidine-5-carbonitrile
CID 162679157
2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135535697
2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 162656322
2-[2-[[3-(4-methoxyphenyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570946
3-[(2E)-2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789175
5-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
CID 45031273
2-[2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573034
2-[2-[(3-methoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573241
2-[2-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573220
4-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]aniline
CID 6258839

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-1-methyl-6-oxo-2-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-methoxyphenyl)-1-methyl-6-oxo-2-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]pyrimidine-5-carbonitrile (CID 10813400) is 4-(4-methoxyphenyl)-1-methyl-6-oxo-2-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-methoxyphenyl)-1-methyl-6-oxo-2-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-methoxyphenyl)-1-methyl-6-oxo-2-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]pyrimidine-5-carbonitrile is COc1ccc(-c2nc(N/N=C/c3cc(OC)c(OC)c(OC)c3)n(C)c(=O)c2C#N)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-1-methyl-6-oxo-2-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]pyrimidine-5-carbonitrile?
The InChIKey is OUZIYWBBNLFVAW-DHRITJCHSA-N. The full InChI is InChI=1S/C23H23N5O5/c1-28-22(29)17(12-24)20(15-6-8-16(30-2)9-7-15)26-23(28)27-25-13-14-10-18(31-3)21(33-5)19(11-14)32-4/h6-11,13H,1-5H3,(H,26,27)/b25-13+.
What are the key properties of 4-(4-methoxyphenyl)-1-methyl-6-oxo-2-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]pyrimidine-5-carbonitrile?
4-(4-methoxyphenyl)-1-methyl-6-oxo-2-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]pyrimidine-5-carbonitrile has a molecular weight of 449.47 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-1-methyl-6-oxo-2-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 10813400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).