N'-[8-(2,6-dichloro-4-ethoxyphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]ethane-1,2-diamine

C17H20Cl2N6O — CID 139946304

IUPACN'-[8-(2,6-dichloro-4-ethoxyphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]ethane-1,2-diamine
SMILESCCOc1cc(Cl)c(-c2c(C)nn3c(NCCN)nc(C)nc23)c(Cl)c1
InChIInChI=1S/C17H20Cl2N6O/c1-4-26-11-7-12(18)15(13(19)8-11)14-9(2)24-25-16(14)22-10(3)23-17(25)21-6-5-20/h7-8H,4-6,20H2,1-3H3,(H,21,22,23)
InChIKeyNBYASKGEBSBDOQ-UHFFFAOYSA-N
MW395.29 g/mol
LogP3.48
Rot. Bonds6

About N'-[8-(2,6-dichloro-4-ethoxyphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]ethane-1,2-diamine

N'-[8-(2,6-dichloro-4-ethoxyphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]ethane-1,2-diamine (PubChem CID 139946304) has the molecular formula C17H20Cl2N6O and a molecular weight of 395.29 g/mol. Its IUPAC name is N'-[8-(2,6-dichloro-4-ethoxyphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[8-(2,6-dichloro-4-ethoxyphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]ethane-1,2-diamine
PubChem CID139946304
Molecular FormulaC17H20Cl2N6O
Molecular Weight395.29 g/mol
Exact Mass394.11
IUPAC NameN'-[8-(2,6-dichloro-4-ethoxyphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]ethane-1,2-diamine
SMILESCCOc1cc(Cl)c(-c2c(C)nn3c(NCCN)nc(C)nc23)c(Cl)c1
InChIInChI=1S/C17H20Cl2N6O/c1-4-26-11-7-12(18)15(13(19)8-11)14-9(2)24-25-16(14)22-10(3)23-17(25)21-6-5-20/h7-8H,4-6,20H2,1-3H3,(H,21,22,23)
InChIKeyNBYASKGEBSBDOQ-UHFFFAOYSA-N
XLogP3.48
TPSA90.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.29
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N'-[8-(2,6-dichloro-4-ethoxyphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]ethane-1,2-diamine?
The IUPAC name of N'-[8-(2,6-dichloro-4-ethoxyphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]ethane-1,2-diamine (CID 139946304) is N'-[8-(2,6-dichloro-4-ethoxyphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]ethane-1,2-diamine.
What is the SMILES notation for N'-[8-(2,6-dichloro-4-ethoxyphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]ethane-1,2-diamine?
The canonical SMILES for N'-[8-(2,6-dichloro-4-ethoxyphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]ethane-1,2-diamine is CCOc1cc(Cl)c(-c2c(C)nn3c(NCCN)nc(C)nc23)c(Cl)c1.
What is the InChIKey of N'-[8-(2,6-dichloro-4-ethoxyphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]ethane-1,2-diamine?
The InChIKey is NBYASKGEBSBDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N6O/c1-4-26-11-7-12(18)15(13(19)8-11)14-9(2)24-25-16(14)22-10(3)23-17(25)21-6-5-20/h7-8H,4-6,20H2,1-3H3,(H,21,22,23).
What are the key properties of N'-[8-(2,6-dichloro-4-ethoxyphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]ethane-1,2-diamine?
N'-[8-(2,6-dichloro-4-ethoxyphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]ethane-1,2-diamine has a molecular weight of 395.29 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[8-(2,6-dichloro-4-ethoxyphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]ethane-1,2-diamine is sourced from PubChem (CID 139946304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).