3-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(3,4,5-trimethoxyphenyl)propanamide

C27H31N5O6 — CID 20863546

IUPAC3-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc(OC)cc(-c2nc3nc(C)c(CCC(=O)Nc4cc(OC)c(OC)c(OC)c4)c(C)n3n2)c1
InChIInChI=1S/C27H31N5O6/c1-15-21(8-9-24(33)29-18-12-22(36-5)25(38-7)23(13-18)37-6)16(2)32-27(28-15)30-26(31-32)17-10-19(34-3)14-20(11-17)35-4/h10-14H,8-9H2,1-7H3,(H,29,33)
InChIKeyHZLQYASOXWCPKU-UHFFFAOYSA-N
MW521.57 g/mol
LogP4.02
Rot. Bonds10

About 3-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(3,4,5-trimethoxyphenyl)propanamide

3-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(3,4,5-trimethoxyphenyl)propanamide (PubChem CID 20863546) has the molecular formula C27H31N5O6 and a molecular weight of 521.57 g/mol. Its IUPAC name is 3-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(3,4,5-trimethoxyphenyl)propanamide.

Molecular Properties

Compound Name3-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(3,4,5-trimethoxyphenyl)propanamide
PubChem CID20863546
Molecular FormulaC27H31N5O6
Molecular Weight521.57 g/mol
Exact Mass521.23
IUPAC Name3-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc(OC)cc(-c2nc3nc(C)c(CCC(=O)Nc4cc(OC)c(OC)c(OC)c4)c(C)n3n2)c1
InChIInChI=1S/C27H31N5O6/c1-15-21(8-9-24(33)29-18-12-22(36-5)25(38-7)23(13-18)37-6)16(2)32-27(28-15)30-26(31-32)17-10-19(34-3)14-20(11-17)35-4/h10-14H,8-9H2,1-7H3,(H,29,33)
InChIKeyHZLQYASOXWCPKU-UHFFFAOYSA-N
XLogP4.02
TPSA118.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.57
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

3-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-fluorophenyl)propanamide
CID 20863547
3-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[2-(2,5-dimethoxyphenyl)ethyl]propanamide
CID 20863572
N-[2-(diethylamino)ethyl]-3-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 20863581
N-(3,4,5-trimethoxyphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 17499400
3-(4-methoxyphenyl)-N-(3,4,5-trimethoxyphenyl)propanamide
CID 7741638
3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(2,4-dimethoxyphenyl)propanamide
CID 23602199
3-(2-methyl-1,3-oxazol-4-yl)-N-(3,4,5-trimethoxyphenyl)propanamide
CID 110679342
N-(2-methoxyphenyl)-3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 122175613
2-[5,7-dimethyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(3-methoxyphenyl)acetamide
CID 50750226
N-(4-fluorophenyl)-2-[2-(4-methoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide
CID 50750197
N-(4-methylphenyl)-3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 20863583
3-[2-(3,5-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 20862904

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(3,4,5-trimethoxyphenyl)propanamide?
The IUPAC name of 3-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(3,4,5-trimethoxyphenyl)propanamide (CID 20863546) is 3-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(3,4,5-trimethoxyphenyl)propanamide.
What is the SMILES notation for 3-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(3,4,5-trimethoxyphenyl)propanamide?
The canonical SMILES for 3-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(3,4,5-trimethoxyphenyl)propanamide is COc1cc(OC)cc(-c2nc3nc(C)c(CCC(=O)Nc4cc(OC)c(OC)c(OC)c4)c(C)n3n2)c1.
What is the InChIKey of 3-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(3,4,5-trimethoxyphenyl)propanamide?
The InChIKey is HZLQYASOXWCPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O6/c1-15-21(8-9-24(33)29-18-12-22(36-5)25(38-7)23(13-18)37-6)16(2)32-27(28-15)30-26(31-32)17-10-19(34-3)14-20(11-17)35-4/h10-14H,8-9H2,1-7H3,(H,29,33).
What are the key properties of 3-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(3,4,5-trimethoxyphenyl)propanamide?
3-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(3,4,5-trimethoxyphenyl)propanamide has a molecular weight of 521.57 g/mol, XLogP of 4.02, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(3,4,5-trimethoxyphenyl)propanamide is sourced from PubChem (CID 20863546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).