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

C18H21N7O2 — CID 55587612

IUPAC3-[[[2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(CNC(=O)Cc2c(C)nc3nc(N)nn3c2C)c1
InChIInChI=1S/C18H21N7O2/c1-10-14(11(2)25-18(22-10)23-17(19)24-25)8-15(26)21-9-12-5-4-6-13(7-12)16(27)20-3/h4-7H,8-9H2,1-3H3,(H2,19,24)(H,20,27)(H,21,26)
InChIKeyAYBUDZVPUDISQE-UHFFFAOYSA-N
MW367.41 g/mol
LogP0.54
Rot. Bonds5

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

3-[[[2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]methyl]-N-methylbenzamide (PubChem CID 55587612) has the molecular formula C18H21N7O2 and a molecular weight of 367.41 g/mol. Its IUPAC name is 3-[[[2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[[2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]methyl]-N-methylbenzamide
PubChem CID55587612
Molecular FormulaC18H21N7O2
Molecular Weight367.41 g/mol
Exact Mass367.18
IUPAC Name3-[[[2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(CNC(=O)Cc2c(C)nc3nc(N)nn3c2C)c1
InChIInChI=1S/C18H21N7O2/c1-10-14(11(2)25-18(22-10)23-17(19)24-25)8-15(26)21-9-12-5-4-6-13(7-12)16(27)20-3/h4-7H,8-9H2,1-3H3,(H2,19,24)(H,20,27)(H,21,26)
InChIKeyAYBUDZVPUDISQE-UHFFFAOYSA-N
XLogP0.54
TPSA127.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 17415546
2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[2-(diethylaminomethyl)phenyl]methyl]acetamide
CID 24551090
2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-benzylsulfanylethyl)acetamide
CID 17405103
N-benzyl-2-(5,7-dimethyl-2-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
CID 50749968
2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
CID 27848690
2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]acetamide
CID 55845306
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
2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[1-(3-chlorophenyl)ethyl]acetamide
CID 24544012
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-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-(2-fluorophenyl)-2-methylpropyl]acetamide
CID 47091745
2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-(4-methoxyphenoxy)ethyl]acetamide
CID 24551138
N-[3-[[2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]phenyl]cyclopropanecarboxamide
CID 55585848

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]methyl]-N-methylbenzamide?
The IUPAC name of 3-[[[2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]methyl]-N-methylbenzamide (CID 55587612) is 3-[[[2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]methyl]-N-methylbenzamide.
What is the SMILES notation for 3-[[[2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]methyl]-N-methylbenzamide?
The canonical SMILES for 3-[[[2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]methyl]-N-methylbenzamide is CNC(=O)c1cccc(CNC(=O)Cc2c(C)nc3nc(N)nn3c2C)c1.
What is the InChIKey of 3-[[[2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]methyl]-N-methylbenzamide?
The InChIKey is AYBUDZVPUDISQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O2/c1-10-14(11(2)25-18(22-10)23-17(19)24-25)8-15(26)21-9-12-5-4-6-13(7-12)16(27)20-3/h4-7H,8-9H2,1-3H3,(H2,19,24)(H,20,27)(H,21,26).
What are the key properties of 3-[[[2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]methyl]-N-methylbenzamide?
3-[[[2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]methyl]-N-methylbenzamide has a molecular weight of 367.41 g/mol, XLogP of 0.54, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]methyl]-N-methylbenzamide is sourced from PubChem (CID 55587612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).