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

C18H21FN6O2 — CID 18115847

IUPAC2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide
SMILESCOc1ccc(CN(C)C(=O)Cc2c(C)nc3nc(N)nn3c2C)cc1F
InChIInChI=1S/C18H21FN6O2/c1-10-13(11(2)25-18(21-10)22-17(20)23-25)8-16(26)24(3)9-12-5-6-15(27-4)14(19)7-12/h5-7H,8-9H2,1-4H3,(H2,20,23)
InChIKeyLAGYOPOIJMVGBE-UHFFFAOYSA-N
MW372.40 g/mol
LogP1.67
Rot. Bonds5

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

2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide (PubChem CID 18115847) has the molecular formula C18H21FN6O2 and a molecular weight of 372.40 g/mol. Its IUPAC name is 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide
PubChem CID18115847
Molecular FormulaC18H21FN6O2
Molecular Weight372.40 g/mol
Exact Mass372.17
IUPAC Name2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide
SMILESCOc1ccc(CN(C)C(=O)Cc2c(C)nc3nc(N)nn3c2C)cc1F
InChIInChI=1S/C18H21FN6O2/c1-10-13(11(2)25-18(21-10)22-17(20)23-25)8-16(26)24(3)9-12-5-6-15(27-4)14(19)7-12/h5-7H,8-9H2,1-4H3,(H2,20,23)
InChIKeyLAGYOPOIJMVGBE-UHFFFAOYSA-N
XLogP1.67
TPSA98.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide (CID 18115847) is 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide is COc1ccc(CN(C)C(=O)Cc2c(C)nc3nc(N)nn3c2C)cc1F.
What is the InChIKey of 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide?
The InChIKey is LAGYOPOIJMVGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN6O2/c1-10-13(11(2)25-18(21-10)22-17(20)23-25)8-16(26)24(3)9-12-5-6-15(27-4)14(19)7-12/h5-7H,8-9H2,1-4H3,(H2,20,23).
What are the key properties of 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide?
2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide has a molecular weight of 372.40 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 18115847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).