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

C20H24BrN5O3 — CID 26993525

IUPACN-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
SMILESCOc1cc(Br)c(CCNC(=O)CCc2c(C)nc3ncnn3c2C)cc1OC
InChIInChI=1S/C20H24BrN5O3/c1-12-15(13(2)26-20(25-12)23-11-24-26)5-6-19(27)22-8-7-14-9-17(28-3)18(29-4)10-16(14)21/h9-11H,5-8H2,1-4H3,(H,22,27)
InChIKeyFWPXFOMTIWAEQO-UHFFFAOYSA-N
MW462.35 g/mol
LogP2.81
Rot. Bonds8

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

N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide (PubChem CID 26993525) has the molecular formula C20H24BrN5O3 and a molecular weight of 462.35 g/mol. Its IUPAC name is N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide.

Molecular Properties

Compound NameN-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
PubChem CID26993525
Molecular FormulaC20H24BrN5O3
Molecular Weight462.35 g/mol
Exact Mass461.11
IUPAC NameN-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
SMILESCOc1cc(Br)c(CCNC(=O)CCc2c(C)nc3ncnn3c2C)cc1OC
InChIInChI=1S/C20H24BrN5O3/c1-12-15(13(2)26-20(25-12)23-11-24-26)5-6-19(27)22-8-7-14-9-17(28-3)18(29-4)10-16(14)21/h9-11H,5-8H2,1-4H3,(H,22,27)
InChIKeyFWPXFOMTIWAEQO-UHFFFAOYSA-N
XLogP2.81
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.35
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-butyl-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 18106246
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]propanamide
CID 86930032
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-(2-methylphenoxy)ethyl]propanamide
CID 47064558
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3-methylbutyl)propanamide
CID 20863517
N-[2-(4-aminophenyl)ethyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 119547739
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 27538607
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)propanamide
CID 18157120
N-[2-(cyclohexen-1-yl)ethyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 3235776
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-(4-methylphenyl)sulfanylethyl]propanamide
CID 17426060
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]propanamide
CID 55844425
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-prop-2-enylpropanamide
CID 9404425
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-propan-2-ylpropanamide
CID 20863520

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?
The IUPAC name of N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide (CID 26993525) is N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide.
What is the SMILES notation for N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?
The canonical SMILES for N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide is COc1cc(Br)c(CCNC(=O)CCc2c(C)nc3ncnn3c2C)cc1OC.
What is the InChIKey of N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?
The InChIKey is FWPXFOMTIWAEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN5O3/c1-12-15(13(2)26-20(25-12)23-11-24-26)5-6-19(27)22-8-7-14-9-17(28-3)18(29-4)10-16(14)21/h9-11H,5-8H2,1-4H3,(H,22,27).
What are the key properties of N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?
N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide has a molecular weight of 462.35 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide is sourced from PubChem (CID 26993525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).