2-[6-(2,5-dihydrofuran-3-yl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide

C28H29N5O4 — CID 178132267

IUPAC2-[6-(2,5-dihydrofuran-3-yl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cn2c(C)c(C3=CCOC3)c(=O)n3nc(-c4ccc(C(C)(C)O)cc4)nc23)cc1
InChIInChI=1S/C28H29N5O4/c1-17-5-11-22(12-6-17)29-23(34)15-32-18(2)24(20-13-14-37-16-20)26(35)33-27(32)30-25(31-33)19-7-9-21(10-8-19)28(3,4)36/h5-13,36H,14-16H2,1-4H3,(H,29,34)
InChIKeyBQIAUIUDIKFSKC-UHFFFAOYSA-N
MW499.57 g/mol
LogP3.45
Rot. Bonds6

About 2-[6-(2,5-dihydrofuran-3-yl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide

2-[6-(2,5-dihydrofuran-3-yl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide (PubChem CID 178132267) has the molecular formula C28H29N5O4 and a molecular weight of 499.57 g/mol. Its IUPAC name is 2-[6-(2,5-dihydrofuran-3-yl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[6-(2,5-dihydrofuran-3-yl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide
PubChem CID178132267
Molecular FormulaC28H29N5O4
Molecular Weight499.57 g/mol
Exact Mass499.22
IUPAC Name2-[6-(2,5-dihydrofuran-3-yl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cn2c(C)c(C3=CCOC3)c(=O)n3nc(-c4ccc(C(C)(C)O)cc4)nc23)cc1
InChIInChI=1S/C28H29N5O4/c1-17-5-11-22(12-6-17)29-23(34)15-32-18(2)24(20-13-14-37-16-20)26(35)33-27(32)30-25(31-33)19-7-9-21(10-8-19)28(3,4)36/h5-13,36H,14-16H2,1-4H3,(H,29,34)
InChIKeyBQIAUIUDIKFSKC-UHFFFAOYSA-N
XLogP3.45
TPSA110.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
2-[2-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-5-methyl-7-oxo-6-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide
CID 178132288
2-[2-[4-(2-hydroxypropan-2-yl)phenyl]-5-methyl-7-oxo-6-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetic acid
CID 178132348
tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperidine-1-carboxylate
CID 166141045
2-[2-[4-(2-hydroxypropan-2-yl)phenyl]-5-methyl-7-oxo-6-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-(trifluoromethyl)-1,3-thiazol-5-yl]acetamide
CID 178132237
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
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5,6-dimethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 177322549
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-[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
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 177322530
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

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,5-dihydrofuran-3-yl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[6-(2,5-dihydrofuran-3-yl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide (CID 178132267) is 2-[6-(2,5-dihydrofuran-3-yl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[6-(2,5-dihydrofuran-3-yl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[6-(2,5-dihydrofuran-3-yl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)Cn2c(C)c(C3=CCOC3)c(=O)n3nc(-c4ccc(C(C)(C)O)cc4)nc23)cc1.
What is the InChIKey of 2-[6-(2,5-dihydrofuran-3-yl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is BQIAUIUDIKFSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O4/c1-17-5-11-22(12-6-17)29-23(34)15-32-18(2)24(20-13-14-37-16-20)26(35)33-27(32)30-25(31-33)19-7-9-21(10-8-19)28(3,4)36/h5-13,36H,14-16H2,1-4H3,(H,29,34).
What are the key properties of 2-[6-(2,5-dihydrofuran-3-yl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide?
2-[6-(2,5-dihydrofuran-3-yl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 499.57 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,5-dihydrofuran-3-yl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 178132267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).