2-[3,5-dimethoxy-4-(3-methylbenzimidazol-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C20H16N6O5 — CID 169281430

IUPAC2-[3,5-dimethoxy-4-(3-methylbenzimidazol-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCOc1cc(-n2nc(C#N)c(=O)[nH]c2=O)cc(OC)c1Oc1ccc2ncn(C)c2c1
InChIInChI=1S/C20H16N6O5/c1-25-10-22-13-5-4-12(8-15(13)25)31-18-16(29-2)6-11(7-17(18)30-3)26-20(28)23-19(27)14(9-21)24-26/h4-8,10H,1-3H3,(H,23,27,28)
InChIKeyLDUCFISAOVMAJP-UHFFFAOYSA-N
MW420.39 g/mol
LogP1.49
Rot. Bonds5

About 2-[3,5-dimethoxy-4-(3-methylbenzimidazol-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-[3,5-dimethoxy-4-(3-methylbenzimidazol-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 169281430) has the molecular formula C20H16N6O5 and a molecular weight of 420.39 g/mol. Its IUPAC name is 2-[3,5-dimethoxy-4-(3-methylbenzimidazol-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3,5-dimethoxy-4-(3-methylbenzimidazol-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID169281430
Molecular FormulaC20H16N6O5
Molecular Weight420.39 g/mol
Exact Mass420.12
IUPAC Name2-[3,5-dimethoxy-4-(3-methylbenzimidazol-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCOc1cc(-n2nc(C#N)c(=O)[nH]c2=O)cc(OC)c1Oc1ccc2ncn(C)c2c1
InChIInChI=1S/C20H16N6O5/c1-25-10-22-13-5-4-12(8-15(13)25)31-18-16(29-2)6-11(7-17(18)30-3)26-20(28)23-19(27)14(9-21)24-26/h4-8,10H,1-3H3,(H,23,27,28)
InChIKeyLDUCFISAOVMAJP-UHFFFAOYSA-N
XLogP1.49
TPSA137.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethoxy-4-(3-methylbenzimidazol-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-[3,5-dimethoxy-4-(3-methylbenzimidazol-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 169281430) is 2-[3,5-dimethoxy-4-(3-methylbenzimidazol-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-[3,5-dimethoxy-4-(3-methylbenzimidazol-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-[3,5-dimethoxy-4-(3-methylbenzimidazol-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is COc1cc(-n2nc(C#N)c(=O)[nH]c2=O)cc(OC)c1Oc1ccc2ncn(C)c2c1.
What is the InChIKey of 2-[3,5-dimethoxy-4-(3-methylbenzimidazol-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is LDUCFISAOVMAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O5/c1-25-10-22-13-5-4-12(8-15(13)25)31-18-16(29-2)6-11(7-17(18)30-3)26-20(28)23-19(27)14(9-21)24-26/h4-8,10H,1-3H3,(H,23,27,28).
What are the key properties of 2-[3,5-dimethoxy-4-(3-methylbenzimidazol-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3,5-dimethoxy-4-(3-methylbenzimidazol-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 420.39 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethoxy-4-(3-methylbenzimidazol-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 169281430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).