2-(3,4-dimethoxyphenyl)-2-[6-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]pyrazin-2-yl]acetonitrile

C24H25N5O5 — CID 170856333

IUPAC2-(3,4-dimethoxyphenyl)-2-[6-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]pyrazin-2-yl]acetonitrile
SMILESCOc1ccc(C(C#N)c2cncc(N/N=C/c3cc(OC)c(OC)c(OC)c3)n2)cc1OC
InChIInChI=1S/C24H25N5O5/c1-30-19-7-6-16(10-20(19)31-2)17(11-25)18-13-26-14-23(28-18)29-27-12-15-8-21(32-3)24(34-5)22(9-15)33-4/h6-10,12-14,17H,1-5H3,(H,28,29)/b27-12+
InChIKeyCMTBMNKVHSWIDS-KKMKTNMSSA-N
MW463.49 g/mol
LogP3.62
Rot. Bonds10

About 2-(3,4-dimethoxyphenyl)-2-[6-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]pyrazin-2-yl]acetonitrile

2-(3,4-dimethoxyphenyl)-2-[6-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]pyrazin-2-yl]acetonitrile (PubChem CID 170856333) has the molecular formula C24H25N5O5 and a molecular weight of 463.49 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-2-[6-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]pyrazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-2-[6-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]pyrazin-2-yl]acetonitrile
PubChem CID170856333
Molecular FormulaC24H25N5O5
Molecular Weight463.49 g/mol
Exact Mass463.19
IUPAC Name2-(3,4-dimethoxyphenyl)-2-[6-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]pyrazin-2-yl]acetonitrile
SMILESCOc1ccc(C(C#N)c2cncc(N/N=C/c3cc(OC)c(OC)c(OC)c3)n2)cc1OC
InChIInChI=1S/C24H25N5O5/c1-30-19-7-6-16(10-20(19)31-2)17(11-25)18-13-26-14-23(28-18)29-27-12-15-8-21(32-3)24(34-5)22(9-15)33-4/h6-10,12-14,17H,1-5H3,(H,28,29)/b27-12+
InChIKeyCMTBMNKVHSWIDS-KKMKTNMSSA-N
XLogP3.62
TPSA120.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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Related Compounds

2-(3,4-dimethoxyphenyl)-2-[6-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]pyrazin-2-yl]acetonitrile
CID 170856292
5-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridin-2-amine
CID 18229276
N-[(3,4,5-trimethoxyphenyl)methylideneamino]phthalazin-1-amine
CID 6828163
5-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 2857124
4-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]aniline
CID 6258839
N,N-diethyl-6-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]pyridine-3-sulfonamide
CID 42996125
ethane;methyl 4-[cyano-(3,4-dimethoxyphenyl)methyl]pyridine-3-carboxylate
CID 155598163
5-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
CID 45031273
5-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile
CID 6130106
N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-imidazol-2-amine
CID 59899220
4-N,6-N-bis(4-methylphenyl)-2-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine
CID 3720446
N-[(Z)-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methylideneamino]pyridin-2-amine
CID 9121741

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-2-[6-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]pyrazin-2-yl]acetonitrile?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-2-[6-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]pyrazin-2-yl]acetonitrile (CID 170856333) is 2-(3,4-dimethoxyphenyl)-2-[6-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]pyrazin-2-yl]acetonitrile.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-2-[6-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]pyrazin-2-yl]acetonitrile?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-2-[6-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]pyrazin-2-yl]acetonitrile is COc1ccc(C(C#N)c2cncc(N/N=C/c3cc(OC)c(OC)c(OC)c3)n2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-2-[6-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]pyrazin-2-yl]acetonitrile?
The InChIKey is CMTBMNKVHSWIDS-KKMKTNMSSA-N. The full InChI is InChI=1S/C24H25N5O5/c1-30-19-7-6-16(10-20(19)31-2)17(11-25)18-13-26-14-23(28-18)29-27-12-15-8-21(32-3)24(34-5)22(9-15)33-4/h6-10,12-14,17H,1-5H3,(H,28,29)/b27-12+.
What are the key properties of 2-(3,4-dimethoxyphenyl)-2-[6-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]pyrazin-2-yl]acetonitrile?
2-(3,4-dimethoxyphenyl)-2-[6-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]pyrazin-2-yl]acetonitrile has a molecular weight of 463.49 g/mol, XLogP of 3.62, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-2-[6-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]pyrazin-2-yl]acetonitrile is sourced from PubChem (CID 170856333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).