7-(2,6-dichlorophenyl)-5-methyl-N-[2-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]-1,2,4-benzotriazin-3-amine

C25H24Cl2N6O — CID 59837795

IUPAC7-(2,6-dichlorophenyl)-5-methyl-N-[2-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]-1,2,4-benzotriazin-3-amine
SMILESCc1cc(-c2c(Cl)cccc2Cl)cc2nnc(Nc3ccnc(OCCN4CCCC4)c3)nc12
InChIInChI=1S/C25H24Cl2N6O/c1-16-13-17(23-19(26)5-4-6-20(23)27)14-21-24(16)30-25(32-31-21)29-18-7-8-28-22(15-18)34-12-11-33-9-2-3-10-33/h4-8,13-15H,2-3,9-12H2,1H3,(H,28,29,30,32)
InChIKeyTYNBHJPWGMUGRD-UHFFFAOYSA-N
MW495.41 g/mol
LogP5.92
Rot. Bonds7

About 7-(2,6-dichlorophenyl)-5-methyl-N-[2-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]-1,2,4-benzotriazin-3-amine

7-(2,6-dichlorophenyl)-5-methyl-N-[2-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]-1,2,4-benzotriazin-3-amine (PubChem CID 59837795) has the molecular formula C25H24Cl2N6O and a molecular weight of 495.41 g/mol. Its IUPAC name is 7-(2,6-dichlorophenyl)-5-methyl-N-[2-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]-1,2,4-benzotriazin-3-amine.

Molecular Properties

Compound Name7-(2,6-dichlorophenyl)-5-methyl-N-[2-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]-1,2,4-benzotriazin-3-amine
PubChem CID59837795
Molecular FormulaC25H24Cl2N6O
Molecular Weight495.41 g/mol
Exact Mass494.14
IUPAC Name7-(2,6-dichlorophenyl)-5-methyl-N-[2-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]-1,2,4-benzotriazin-3-amine
SMILESCc1cc(-c2c(Cl)cccc2Cl)cc2nnc(Nc3ccnc(OCCN4CCCC4)c3)nc12
InChIInChI=1S/C25H24Cl2N6O/c1-16-13-17(23-19(26)5-4-6-20(23)27)14-21-24(16)30-25(32-31-21)29-18-7-8-28-22(15-18)34-12-11-33-9-2-3-10-33/h4-8,13-15H,2-3,9-12H2,1H3,(H,28,29,30,32)
InChIKeyTYNBHJPWGMUGRD-UHFFFAOYSA-N
XLogP5.92
TPSA76.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.41
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(2,6-dichlorophenyl)-5-methyl-N-[2-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]-1,2,4-benzotriazin-3-amine?
The IUPAC name of 7-(2,6-dichlorophenyl)-5-methyl-N-[2-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]-1,2,4-benzotriazin-3-amine (CID 59837795) is 7-(2,6-dichlorophenyl)-5-methyl-N-[2-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]-1,2,4-benzotriazin-3-amine.
What is the SMILES notation for 7-(2,6-dichlorophenyl)-5-methyl-N-[2-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]-1,2,4-benzotriazin-3-amine?
The canonical SMILES for 7-(2,6-dichlorophenyl)-5-methyl-N-[2-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]-1,2,4-benzotriazin-3-amine is Cc1cc(-c2c(Cl)cccc2Cl)cc2nnc(Nc3ccnc(OCCN4CCCC4)c3)nc12.
What is the InChIKey of 7-(2,6-dichlorophenyl)-5-methyl-N-[2-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]-1,2,4-benzotriazin-3-amine?
The InChIKey is TYNBHJPWGMUGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N6O/c1-16-13-17(23-19(26)5-4-6-20(23)27)14-21-24(16)30-25(32-31-21)29-18-7-8-28-22(15-18)34-12-11-33-9-2-3-10-33/h4-8,13-15H,2-3,9-12H2,1H3,(H,28,29,30,32).
What are the key properties of 7-(2,6-dichlorophenyl)-5-methyl-N-[2-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]-1,2,4-benzotriazin-3-amine?
7-(2,6-dichlorophenyl)-5-methyl-N-[2-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]-1,2,4-benzotriazin-3-amine has a molecular weight of 495.41 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,6-dichlorophenyl)-5-methyl-N-[2-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]-1,2,4-benzotriazin-3-amine is sourced from PubChem (CID 59837795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).