3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(3-fluoro-4-methylphenyl)methyl]propanamide

C18H21FN6O — CID 17415772

IUPAC3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(3-fluoro-4-methylphenyl)methyl]propanamide
SMILESCc1ccc(CNC(=O)CCc2c(C)nc3nc(N)nn3c2C)cc1F
InChIInChI=1S/C18H21FN6O/c1-10-4-5-13(8-15(10)19)9-21-16(26)7-6-14-11(2)22-18-23-17(20)24-25(18)12(14)3/h4-5,8H,6-7,9H2,1-3H3,(H2,20,24)(H,21,26)
InChIKeyPLTGURUOFBRENU-UHFFFAOYSA-N
MW356.41 g/mol
LogP2.02
Rot. Bonds5

About 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(3-fluoro-4-methylphenyl)methyl]propanamide

3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(3-fluoro-4-methylphenyl)methyl]propanamide (PubChem CID 17415772) has the molecular formula C18H21FN6O and a molecular weight of 356.41 g/mol. Its IUPAC name is 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(3-fluoro-4-methylphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(3-fluoro-4-methylphenyl)methyl]propanamide
PubChem CID17415772
Molecular FormulaC18H21FN6O
Molecular Weight356.41 g/mol
Exact Mass356.18
IUPAC Name3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(3-fluoro-4-methylphenyl)methyl]propanamide
SMILESCc1ccc(CNC(=O)CCc2c(C)nc3nc(N)nn3c2C)cc1F
InChIInChI=1S/C18H21FN6O/c1-10-4-5-13(8-15(10)19)9-21-16(26)7-6-14-11(2)22-18-23-17(20)24-25(18)12(14)3/h4-5,8H,6-7,9H2,1-3H3,(H2,20,24)(H,21,26)
InChIKeyPLTGURUOFBRENU-UHFFFAOYSA-N
XLogP2.02
TPSA98.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-fluorophenyl)methyl]-3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 20863605
3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 23602233
N-[(3,5-difluorophenyl)methyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 37391156
N-[(3,4-dimethoxyphenyl)methyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 55433798
2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 17415546
N-[[4-(trifluoromethyl)phenyl]methyl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 35894971
3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-benzylpropanamide;hydrochloride
CID 126456930
3-[[[2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]methyl]-N-methylbenzamide
CID 55587612
3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-N-[(3-fluoro-4-methylphenyl)methyl]propanamide
CID 18120518
2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 17410046
[2-(3,4-dimethylanilino)-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 4855252
N-[2-(4-methylsulfanylphenyl)ethyl]-3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 20863614

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(3-fluoro-4-methylphenyl)methyl]propanamide?
The IUPAC name of 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(3-fluoro-4-methylphenyl)methyl]propanamide (CID 17415772) is 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(3-fluoro-4-methylphenyl)methyl]propanamide.
What is the SMILES notation for 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(3-fluoro-4-methylphenyl)methyl]propanamide?
The canonical SMILES for 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(3-fluoro-4-methylphenyl)methyl]propanamide is Cc1ccc(CNC(=O)CCc2c(C)nc3nc(N)nn3c2C)cc1F.
What is the InChIKey of 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(3-fluoro-4-methylphenyl)methyl]propanamide?
The InChIKey is PLTGURUOFBRENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN6O/c1-10-4-5-13(8-15(10)19)9-21-16(26)7-6-14-11(2)22-18-23-17(20)24-25(18)12(14)3/h4-5,8H,6-7,9H2,1-3H3,(H2,20,24)(H,21,26).
What are the key properties of 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(3-fluoro-4-methylphenyl)methyl]propanamide?
3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(3-fluoro-4-methylphenyl)methyl]propanamide has a molecular weight of 356.41 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(3-fluoro-4-methylphenyl)methyl]propanamide is sourced from PubChem (CID 17415772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).