2-[5-methyl-2-[4-(oxetan-3-ylmethyl)phenyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide

C25H25N5O3 — CID 178132213

IUPAC2-[5-methyl-2-[4-(oxetan-3-ylmethyl)phenyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cn2c(C)cc(=O)n3nc(-c4ccc(CC5COC5)cc4)nc23)cc1
InChIInChI=1S/C25H25N5O3/c1-16-3-9-21(10-4-16)26-22(31)13-29-17(2)11-23(32)30-25(29)27-24(28-30)20-7-5-18(6-8-20)12-19-14-33-15-19/h3-11,19H,12-15H2,1-2H3,(H,26,31)
InChIKeyAVJXKFUPZRPZEE-UHFFFAOYSA-N
MW443.51 g/mol
LogP3.00
Rot. Bonds6

About 2-[5-methyl-2-[4-(oxetan-3-ylmethyl)phenyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide

2-[5-methyl-2-[4-(oxetan-3-ylmethyl)phenyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide (PubChem CID 178132213) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is 2-[5-methyl-2-[4-(oxetan-3-ylmethyl)phenyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[5-methyl-2-[4-(oxetan-3-ylmethyl)phenyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide
PubChem CID178132213
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC Name2-[5-methyl-2-[4-(oxetan-3-ylmethyl)phenyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cn2c(C)cc(=O)n3nc(-c4ccc(CC5COC5)cc4)nc23)cc1
InChIInChI=1S/C25H25N5O3/c1-16-3-9-21(10-4-16)26-22(31)13-29-17(2)11-23(32)30-25(29)27-24(28-30)20-7-5-18(6-8-20)12-19-14-33-15-19/h3-11,19H,12-15H2,1-2H3,(H,26,31)
InChIKeyAVJXKFUPZRPZEE-UHFFFAOYSA-N
XLogP3.00
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[4-[[4-(hydroxymethyl)cyclohexyl]methyl]phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide
CID 178132279
2-[2-[4-[[(2R,4R)-4-hydroxypyrrolidin-2-yl]methyl]phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide
CID 178132353
2-[2-[4-(4,5-dihydroxyoxan-2-yl)phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide
CID 178132314
2-[5-methyl-2-[4-(oxan-2-yl)phenyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide
CID 178132242
2-[2-[4-(methanesulfonamido)phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide
CID 178132247
2-[2-[4-(difluoromethoxy)phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide
CID 178132317
2-[2-[4-(cyanomethoxy)phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide
CID 178132369
2-[5-methyl-2-(2-methylphenyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide
CID 50750615
2-[2-[4-[3-methoxy-3-(trifluoromethyl)cyclobutyl]phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide
CID 178132256
N-(4-methylphenyl)-2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetamide
CID 50754030
N-(4-ethoxyphenyl)-2-[5-methyl-2-(2-methylphenyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 50750600
2-(2-cyclohexyl-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)-N-(4-ethoxyphenyl)acetamide
CID 50750710

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-2-[4-(oxetan-3-ylmethyl)phenyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[5-methyl-2-[4-(oxetan-3-ylmethyl)phenyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide (CID 178132213) is 2-[5-methyl-2-[4-(oxetan-3-ylmethyl)phenyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[5-methyl-2-[4-(oxetan-3-ylmethyl)phenyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[5-methyl-2-[4-(oxetan-3-ylmethyl)phenyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)Cn2c(C)cc(=O)n3nc(-c4ccc(CC5COC5)cc4)nc23)cc1.
What is the InChIKey of 2-[5-methyl-2-[4-(oxetan-3-ylmethyl)phenyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is AVJXKFUPZRPZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3/c1-16-3-9-21(10-4-16)26-22(31)13-29-17(2)11-23(32)30-25(29)27-24(28-30)20-7-5-18(6-8-20)12-19-14-33-15-19/h3-11,19H,12-15H2,1-2H3,(H,26,31).
What are the key properties of 2-[5-methyl-2-[4-(oxetan-3-ylmethyl)phenyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide?
2-[5-methyl-2-[4-(oxetan-3-ylmethyl)phenyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 443.51 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-2-[4-(oxetan-3-ylmethyl)phenyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 178132213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).