N-benzyl-3-[3-(3,5-dimethoxyanilino)-1H-1,2,4-triazol-5-yl]-N-(1,3-dioxol-4-ylmethyl)pyridin-2-amine

C26H26N6O4 — CID 68943802

IUPACN-benzyl-3-[3-(3,5-dimethoxyanilino)-1H-1,2,4-triazol-5-yl]-N-(1,3-dioxol-4-ylmethyl)pyridin-2-amine
SMILESCOc1cc(Nc2n[nH]c(-c3cccnc3N(CC3=COCO3)Cc3ccccc3)n2)cc(OC)c1
InChIInChI=1S/C26H26N6O4/c1-33-20-11-19(12-21(13-20)34-2)28-26-29-24(30-31-26)23-9-6-10-27-25(23)32(15-22-16-35-17-36-22)14-18-7-4-3-5-8-18/h3-13,16H,14-15,17H2,1-2H3,(H2,28,29,30,31)
InChIKeyAUKBWSHEFHTOQT-UHFFFAOYSA-N
MW486.53 g/mol
LogP4.48
Rot. Bonds10

About N-benzyl-3-[3-(3,5-dimethoxyanilino)-1H-1,2,4-triazol-5-yl]-N-(1,3-dioxol-4-ylmethyl)pyridin-2-amine

N-benzyl-3-[3-(3,5-dimethoxyanilino)-1H-1,2,4-triazol-5-yl]-N-(1,3-dioxol-4-ylmethyl)pyridin-2-amine (PubChem CID 68943802) has the molecular formula C26H26N6O4 and a molecular weight of 486.53 g/mol. Its IUPAC name is N-benzyl-3-[3-(3,5-dimethoxyanilino)-1H-1,2,4-triazol-5-yl]-N-(1,3-dioxol-4-ylmethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-benzyl-3-[3-(3,5-dimethoxyanilino)-1H-1,2,4-triazol-5-yl]-N-(1,3-dioxol-4-ylmethyl)pyridin-2-amine
PubChem CID68943802
Molecular FormulaC26H26N6O4
Molecular Weight486.53 g/mol
Exact Mass486.20
IUPAC NameN-benzyl-3-[3-(3,5-dimethoxyanilino)-1H-1,2,4-triazol-5-yl]-N-(1,3-dioxol-4-ylmethyl)pyridin-2-amine
SMILESCOc1cc(Nc2n[nH]c(-c3cccnc3N(CC3=COCO3)Cc3ccccc3)n2)cc(OC)c1
InChIInChI=1S/C26H26N6O4/c1-33-20-11-19(12-21(13-20)34-2)28-26-29-24(30-31-26)23-9-6-10-27-25(23)32(15-22-16-35-17-36-22)14-18-7-4-3-5-8-18/h3-13,16H,14-15,17H2,1-2H3,(H2,28,29,30,31)
InChIKeyAUKBWSHEFHTOQT-UHFFFAOYSA-N
XLogP4.48
TPSA106.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[3-(3,5-dimethoxyanilino)-1H-1,2,4-triazol-5-yl]-N-(1,3-dioxol-4-ylmethyl)pyridin-2-amine?
The IUPAC name of N-benzyl-3-[3-(3,5-dimethoxyanilino)-1H-1,2,4-triazol-5-yl]-N-(1,3-dioxol-4-ylmethyl)pyridin-2-amine (CID 68943802) is N-benzyl-3-[3-(3,5-dimethoxyanilino)-1H-1,2,4-triazol-5-yl]-N-(1,3-dioxol-4-ylmethyl)pyridin-2-amine.
What is the SMILES notation for N-benzyl-3-[3-(3,5-dimethoxyanilino)-1H-1,2,4-triazol-5-yl]-N-(1,3-dioxol-4-ylmethyl)pyridin-2-amine?
The canonical SMILES for N-benzyl-3-[3-(3,5-dimethoxyanilino)-1H-1,2,4-triazol-5-yl]-N-(1,3-dioxol-4-ylmethyl)pyridin-2-amine is COc1cc(Nc2n[nH]c(-c3cccnc3N(CC3=COCO3)Cc3ccccc3)n2)cc(OC)c1.
What is the InChIKey of N-benzyl-3-[3-(3,5-dimethoxyanilino)-1H-1,2,4-triazol-5-yl]-N-(1,3-dioxol-4-ylmethyl)pyridin-2-amine?
The InChIKey is AUKBWSHEFHTOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O4/c1-33-20-11-19(12-21(13-20)34-2)28-26-29-24(30-31-26)23-9-6-10-27-25(23)32(15-22-16-35-17-36-22)14-18-7-4-3-5-8-18/h3-13,16H,14-15,17H2,1-2H3,(H2,28,29,30,31).
What are the key properties of N-benzyl-3-[3-(3,5-dimethoxyanilino)-1H-1,2,4-triazol-5-yl]-N-(1,3-dioxol-4-ylmethyl)pyridin-2-amine?
N-benzyl-3-[3-(3,5-dimethoxyanilino)-1H-1,2,4-triazol-5-yl]-N-(1,3-dioxol-4-ylmethyl)pyridin-2-amine has a molecular weight of 486.53 g/mol, XLogP of 4.48, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[3-(3,5-dimethoxyanilino)-1H-1,2,4-triazol-5-yl]-N-(1,3-dioxol-4-ylmethyl)pyridin-2-amine is sourced from PubChem (CID 68943802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).