2-[3,5-dichloro-4-[3-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C23H19Cl2N7O3 — CID 170245506

IUPAC2-[3,5-dichloro-4-[3-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2cc(Cl)c(Oc3ccc4ncn(CCN5CCCC5)c4c3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C23H19Cl2N7O3/c24-16-9-14(32-23(34)28-22(33)19(12-26)29-32)10-17(25)21(16)35-15-3-4-18-20(11-15)31(13-27-18)8-7-30-5-1-2-6-30/h3-4,9-11,13H,1-2,5-8H2,(H,28,33,34)
InChIKeyNIDIPDQVRVDSRF-UHFFFAOYSA-N
MW512.36 g/mol
LogP3.34
Rot. Bonds6

About 2-[3,5-dichloro-4-[3-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-[3,5-dichloro-4-[3-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 170245506) has the molecular formula C23H19Cl2N7O3 and a molecular weight of 512.36 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[3-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[3-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID170245506
Molecular FormulaC23H19Cl2N7O3
Molecular Weight512.36 g/mol
Exact Mass511.09
IUPAC Name2-[3,5-dichloro-4-[3-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2cc(Cl)c(Oc3ccc4ncn(CCN5CCCC5)c4c3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C23H19Cl2N7O3/c24-16-9-14(32-23(34)28-22(33)19(12-26)29-32)10-17(25)21(16)35-15-3-4-18-20(11-15)31(13-27-18)8-7-30-5-1-2-6-30/h3-4,9-11,13H,1-2,5-8H2,(H,28,33,34)
InChIKeyNIDIPDQVRVDSRF-UHFFFAOYSA-N
XLogP3.34
TPSA121.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.36
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[3-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-[3,5-dichloro-4-[3-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 170245506) is 2-[3,5-dichloro-4-[3-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-[3,5-dichloro-4-[3-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-[3,5-dichloro-4-[3-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is N#Cc1nn(-c2cc(Cl)c(Oc3ccc4ncn(CCN5CCCC5)c4c3)c(Cl)c2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[3,5-dichloro-4-[3-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is NIDIPDQVRVDSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N7O3/c24-16-9-14(32-23(34)28-22(33)19(12-26)29-32)10-17(25)21(16)35-15-3-4-18-20(11-15)31(13-27-18)8-7-30-5-1-2-6-30/h3-4,9-11,13H,1-2,5-8H2,(H,28,33,34).
What are the key properties of 2-[3,5-dichloro-4-[3-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3,5-dichloro-4-[3-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 512.36 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[3-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 170245506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).