N-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]methyl]-3-(2,5-dimethoxyphenyl)-1-methylpyrazole-5-carboxamide

C21H28N8O3 — CID 121137872

IUPACN-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]methyl]-3-(2,5-dimethoxyphenyl)-1-methylpyrazole-5-carboxamide
SMILESCOc1ccc(OC)c(-c2cc(C(=O)NCc3nc(N(C)C)nc(N(C)C)n3)n(C)n2)c1
InChIInChI=1S/C21H28N8O3/c1-27(2)20-23-18(24-21(25-20)28(3)4)12-22-19(30)16-11-15(26-29(16)5)14-10-13(31-6)8-9-17(14)32-7/h8-11H,12H2,1-7H3,(H,22,30)
InChIKeyYWDSTGIZPGGHEH-UHFFFAOYSA-N
MW440.51 g/mol
LogP1.35
Rot. Bonds8

About N-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]methyl]-3-(2,5-dimethoxyphenyl)-1-methylpyrazole-5-carboxamide

N-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]methyl]-3-(2,5-dimethoxyphenyl)-1-methylpyrazole-5-carboxamide (PubChem CID 121137872) has the molecular formula C21H28N8O3 and a molecular weight of 440.51 g/mol. Its IUPAC name is N-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]methyl]-3-(2,5-dimethoxyphenyl)-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]methyl]-3-(2,5-dimethoxyphenyl)-1-methylpyrazole-5-carboxamide
PubChem CID121137872
Molecular FormulaC21H28N8O3
Molecular Weight440.51 g/mol
Exact Mass440.23
IUPAC NameN-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]methyl]-3-(2,5-dimethoxyphenyl)-1-methylpyrazole-5-carboxamide
SMILESCOc1ccc(OC)c(-c2cc(C(=O)NCc3nc(N(C)C)nc(N(C)C)n3)n(C)n2)c1
InChIInChI=1S/C21H28N8O3/c1-27(2)20-23-18(24-21(25-20)28(3)4)12-22-19(30)16-11-15(26-29(16)5)14-10-13(31-6)8-9-17(14)32-7/h8-11H,12H2,1-7H3,(H,22,30)
InChIKeyYWDSTGIZPGGHEH-UHFFFAOYSA-N
XLogP1.35
TPSA110.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

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3-(2,5-dimethoxyphenyl)-N-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]-1-methylpyrazole-5-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]methyl]-3-(2,5-dimethoxyphenyl)-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]methyl]-3-(2,5-dimethoxyphenyl)-1-methylpyrazole-5-carboxamide (CID 121137872) is N-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]methyl]-3-(2,5-dimethoxyphenyl)-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]methyl]-3-(2,5-dimethoxyphenyl)-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]methyl]-3-(2,5-dimethoxyphenyl)-1-methylpyrazole-5-carboxamide is COc1ccc(OC)c(-c2cc(C(=O)NCc3nc(N(C)C)nc(N(C)C)n3)n(C)n2)c1.
What is the InChIKey of N-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]methyl]-3-(2,5-dimethoxyphenyl)-1-methylpyrazole-5-carboxamide?
The InChIKey is YWDSTGIZPGGHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N8O3/c1-27(2)20-23-18(24-21(25-20)28(3)4)12-22-19(30)16-11-15(26-29(16)5)14-10-13(31-6)8-9-17(14)32-7/h8-11H,12H2,1-7H3,(H,22,30).
What are the key properties of N-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]methyl]-3-(2,5-dimethoxyphenyl)-1-methylpyrazole-5-carboxamide?
N-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]methyl]-3-(2,5-dimethoxyphenyl)-1-methylpyrazole-5-carboxamide has a molecular weight of 440.51 g/mol, XLogP of 1.35, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]methyl]-3-(2,5-dimethoxyphenyl)-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 121137872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).