8-(2-chloro-4,5-dimethoxyphenyl)-N,N-bis(2-methoxyethyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine

C21H28ClN5O4 — CID 42618200

IUPAC8-(2-chloro-4,5-dimethoxyphenyl)-N,N-bis(2-methoxyethyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine
SMILESCOCCN(CCOC)c1nc(C)nc2c(-c3cc(OC)c(OC)cc3Cl)c(C)nn12
InChIInChI=1S/C21H28ClN5O4/c1-13-19(15-11-17(30-5)18(31-6)12-16(15)22)20-23-14(2)24-21(27(20)25-13)26(7-9-28-3)8-10-29-4/h11-12H,7-10H2,1-6H3
InChIKeyGLLVKLWQMYFMTL-UHFFFAOYSA-N
MW449.94 g/mol
LogP3.18
Rot. Bonds10

About 8-(2-chloro-4,5-dimethoxyphenyl)-N,N-bis(2-methoxyethyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine

8-(2-chloro-4,5-dimethoxyphenyl)-N,N-bis(2-methoxyethyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine (PubChem CID 42618200) has the molecular formula C21H28ClN5O4 and a molecular weight of 449.94 g/mol. Its IUPAC name is 8-(2-chloro-4,5-dimethoxyphenyl)-N,N-bis(2-methoxyethyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine.

Molecular Properties

Compound Name8-(2-chloro-4,5-dimethoxyphenyl)-N,N-bis(2-methoxyethyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine
PubChem CID42618200
Molecular FormulaC21H28ClN5O4
Molecular Weight449.94 g/mol
Exact Mass449.18
IUPAC Name8-(2-chloro-4,5-dimethoxyphenyl)-N,N-bis(2-methoxyethyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine
SMILESCOCCN(CCOC)c1nc(C)nc2c(-c3cc(OC)c(OC)cc3Cl)c(C)nn12
InChIInChI=1S/C21H28ClN5O4/c1-13-19(15-11-17(30-5)18(31-6)12-16(15)22)20-23-14(2)24-21(27(20)25-13)26(7-9-28-3)8-10-29-4/h11-12H,7-10H2,1-6H3
InChIKeyGLLVKLWQMYFMTL-UHFFFAOYSA-N
XLogP3.18
TPSA83.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-(2-chloro-4,5-dimethoxyphenyl)-N,N-bis(2-methoxyethyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
The IUPAC name of 8-(2-chloro-4,5-dimethoxyphenyl)-N,N-bis(2-methoxyethyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine (CID 42618200) is 8-(2-chloro-4,5-dimethoxyphenyl)-N,N-bis(2-methoxyethyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine.
What is the SMILES notation for 8-(2-chloro-4,5-dimethoxyphenyl)-N,N-bis(2-methoxyethyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
The canonical SMILES for 8-(2-chloro-4,5-dimethoxyphenyl)-N,N-bis(2-methoxyethyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine is COCCN(CCOC)c1nc(C)nc2c(-c3cc(OC)c(OC)cc3Cl)c(C)nn12.
What is the InChIKey of 8-(2-chloro-4,5-dimethoxyphenyl)-N,N-bis(2-methoxyethyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
The InChIKey is GLLVKLWQMYFMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O4/c1-13-19(15-11-17(30-5)18(31-6)12-16(15)22)20-23-14(2)24-21(27(20)25-13)26(7-9-28-3)8-10-29-4/h11-12H,7-10H2,1-6H3.
What are the key properties of 8-(2-chloro-4,5-dimethoxyphenyl)-N,N-bis(2-methoxyethyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
8-(2-chloro-4,5-dimethoxyphenyl)-N,N-bis(2-methoxyethyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine has a molecular weight of 449.94 g/mol, XLogP of 3.18, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chloro-4,5-dimethoxyphenyl)-N,N-bis(2-methoxyethyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine is sourced from PubChem (CID 42618200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).