6-[(6-chloro-2-methylindazol-5-yl)amino]-1-[(3,5-dimethoxyphenyl)methyl]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione

C22H21ClN10O4 — CID 170795191

About 6-[(6-chloro-2-methylindazol-5-yl)amino]-1-[(3,5-dimethoxyphenyl)methyl]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione

6-[(6-chloro-2-methylindazol-5-yl)amino]-1-[(3,5-dimethoxyphenyl)methyl]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione (PubChem CID 170795191) has the molecular formula C22H21ClN10O4 and a molecular weight of 524.93 g/mol. Its IUPAC name is 6-[(6-chloro-2-methylindazol-5-yl)amino]-1-[(3,5-dimethoxyphenyl)methyl]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione.

Molecular Properties

• Compound Name: 6-[(6-chloro-2-methylindazol-5-yl)amino]-1-[(3,5-dimethoxyphenyl)methyl]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione
• PubChem CID: 170795191
• Molecular Formula: C22H21ClN10O4
• Molecular Weight: 524.93 g/mol
• Exact Mass: 524.14
• IUPAC Name: 6-[(6-chloro-2-methylindazol-5-yl)amino]-1-[(3,5-dimethoxyphenyl)methyl]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione
• SMILES: COc1cc(Cn2c(Nc3cc4cn(C)nc4cc3Cl)nc(=O)n(Cc3nn[nH]n3)c2=O)cc(OC)c1
• InChI: InChI=1S/C22H21ClN10O4/c1-31-10-13-6-18(16(23)8-17(13)28-31)24-20-25-21(34)33(11-19-26-29-30-27-19)22(35)32(20)9-12-4-14(36-2)7-15(5-12)37-3/h4-8,10H,9,11H2,1-3H3,(H,24,25,34)(H,26,27,29,30)
• InChIKey: CDEAWBMAHYXRIT-UHFFFAOYSA-N
• XLogP: 1.32
• TPSA: 159.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.93
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 6-[(6-chloro-2-methylindazol-5-yl)amino]-1-[(3,5-dimethoxyphenyl)methyl]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione?

The IUPAC name of 6-[(6-chloro-2-methylindazol-5-yl)amino]-1-[(3,5-dimethoxyphenyl)methyl]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione (CID 170795191) is 6-[(6-chloro-2-methylindazol-5-yl)amino]-1-[(3,5-dimethoxyphenyl)methyl]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione.

What is the SMILES notation for 6-[(6-chloro-2-methylindazol-5-yl)amino]-1-[(3,5-dimethoxyphenyl)methyl]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione?

The canonical SMILES for 6-[(6-chloro-2-methylindazol-5-yl)amino]-1-[(3,5-dimethoxyphenyl)methyl]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione is COc1cc(Cn2c(Nc3cc4cn(C)nc4cc3Cl)nc(=O)n(Cc3nn[nH]n3)c2=O)cc(OC)c1.

What is the InChIKey of 6-[(6-chloro-2-methylindazol-5-yl)amino]-1-[(3,5-dimethoxyphenyl)methyl]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione?

The InChIKey is CDEAWBMAHYXRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN10O4/c1-31-10-13-6-18(16(23)8-17(13)28-31)24-20-25-21(34)33(11-19-26-29-30-27-19)22(35)32(20)9-12-4-14(36-2)7-15(5-12)37-3/h4-8,10H,9,11H2,1-3H3,(H,24,25,34)(H,26,27,29,30).

What are the key properties of 6-[(6-chloro-2-methylindazol-5-yl)amino]-1-[(3,5-dimethoxyphenyl)methyl]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione?

6-[(6-chloro-2-methylindazol-5-yl)amino]-1-[(3,5-dimethoxyphenyl)methyl]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione has a molecular weight of 524.93 g/mol, XLogP of 1.32, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(6-chloro-2-methylindazol-5-yl)amino]-1-[(3,5-dimethoxyphenyl)methyl]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 170795191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).