4-(4-methoxyphenyl)-2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1-methyl-6-oxopyrimidine-5-carbonitrile

C21H19N5O3 — CID 10668060

IUPAC4-(4-methoxyphenyl)-2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1-methyl-6-oxopyrimidine-5-carbonitrile
SMILESCOc1ccc(/C=N/Nc2nc(-c3ccc(OC)cc3)c(C#N)c(=O)n2C)cc1
InChIInChI=1S/C21H19N5O3/c1-26-20(27)18(12-22)19(15-6-10-17(29-3)11-7-15)24-21(26)25-23-13-14-4-8-16(28-2)9-5-14/h4-11,13H,1-3H3,(H,24,25)/b23-13+
InChIKeySTSMOIHDADUCKH-YDZHTSKRSA-N
MW389.42 g/mol
LogP2.78
Rot. Bonds6

About 4-(4-methoxyphenyl)-2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1-methyl-6-oxopyrimidine-5-carbonitrile

4-(4-methoxyphenyl)-2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1-methyl-6-oxopyrimidine-5-carbonitrile (PubChem CID 10668060) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1-methyl-6-oxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1-methyl-6-oxopyrimidine-5-carbonitrile
PubChem CID10668060
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Name4-(4-methoxyphenyl)-2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1-methyl-6-oxopyrimidine-5-carbonitrile
SMILESCOc1ccc(/C=N/Nc2nc(-c3ccc(OC)cc3)c(C#N)c(=O)n2C)cc1
InChIInChI=1S/C21H19N5O3/c1-26-20(27)18(12-22)19(15-6-10-17(29-3)11-7-15)24-21(26)25-23-13-14-4-8-16(28-2)9-5-14/h4-11,13H,1-3H3,(H,24,25)/b23-13+
InChIKeySTSMOIHDADUCKH-YDZHTSKRSA-N
XLogP2.78
TPSA101.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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)-1-methyl-2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-6-oxopyrimidine-5-carbonitrile
CID 10669012
4-(4-methoxyphenyl)-1-methyl-6-oxo-2-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]pyrimidine-5-carbonitrile
CID 10813400
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
6-oxo-2-[2-[(4-phenoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572714
2-[(4-methoxyphenyl)methylamino]-1-methyl-6-oxo-4-thiophen-2-ylpyrimidine-5-carbonitrile
CID 2727385
3-hydroxy-2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]quinazolin-4-one
CID 6868596
2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 127046652
5-cyano-1-(4-methoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
CID 126073396
3-N-[(E)-(4-methoxyphenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride
CID 22693713
2-(4-methoxyanilino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135491607

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1-methyl-6-oxopyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-methoxyphenyl)-2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1-methyl-6-oxopyrimidine-5-carbonitrile (CID 10668060) is 4-(4-methoxyphenyl)-2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1-methyl-6-oxopyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-methoxyphenyl)-2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1-methyl-6-oxopyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-methoxyphenyl)-2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1-methyl-6-oxopyrimidine-5-carbonitrile is COc1ccc(/C=N/Nc2nc(-c3ccc(OC)cc3)c(C#N)c(=O)n2C)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1-methyl-6-oxopyrimidine-5-carbonitrile?
The InChIKey is STSMOIHDADUCKH-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H19N5O3/c1-26-20(27)18(12-22)19(15-6-10-17(29-3)11-7-15)24-21(26)25-23-13-14-4-8-16(28-2)9-5-14/h4-11,13H,1-3H3,(H,24,25)/b23-13+.
What are the key properties of 4-(4-methoxyphenyl)-2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1-methyl-6-oxopyrimidine-5-carbonitrile?
4-(4-methoxyphenyl)-2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1-methyl-6-oxopyrimidine-5-carbonitrile has a molecular weight of 389.42 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1-methyl-6-oxopyrimidine-5-carbonitrile is sourced from PubChem (CID 10668060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).