7-[2-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C22H21F2N5O2 — CID 4161468

IUPAC7-[2-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(C)cc2C)C(c2ccccc2OC(F)F)n2ncnc2N1
InChIInChI=1S/C22H21F2N5O2/c1-12-8-9-16(13(2)10-12)28-20(30)18-14(3)27-22-25-11-26-29(22)19(18)15-6-4-5-7-17(15)31-21(23)24/h4-11,19,21H,1-3H3,(H,28,30)(H,25,26,27)
InChIKeyVNUIDZLQZLHAMT-UHFFFAOYSA-N
MW425.44 g/mol
LogP4.42
Rot. Bonds5

About 7-[2-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-[2-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 4161468) has the molecular formula C22H21F2N5O2 and a molecular weight of 425.44 g/mol. Its IUPAC name is 7-[2-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-[2-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID4161468
Molecular FormulaC22H21F2N5O2
Molecular Weight425.44 g/mol
Exact Mass425.17
IUPAC Name7-[2-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(C)cc2C)C(c2ccccc2OC(F)F)n2ncnc2N1
InChIInChI=1S/C22H21F2N5O2/c1-12-8-9-16(13(2)10-12)28-20(30)18-14(3)27-22-25-11-26-29(22)19(18)15-6-4-5-7-17(15)31-21(23)24/h4-11,19,21H,1-3H3,(H,28,30)(H,25,26,27)
InChIKeyVNUIDZLQZLHAMT-UHFFFAOYSA-N
XLogP4.42
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

7-(2,3-dimethoxyphenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 666178
7-(2-ethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 2792970
N-(2-Methoxyphenyl)-5-methyl-7-(3-methylphenyl)-4H,7H-[1,2,3,4]tetrazolo[1,5-A]pyrimidine-6-carboxamide
CID 2793479
N-(2,4-dimethylphenyl)-5-methyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3239419
N-(2,4-dimethylphenyl)-5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3242559
5-Methyl-N-phenyl-7-(2-propoxyphenyl)-4H,7H-[1,2,3,4]tetrazolo[1,5-A]pyrimidine-6-carboxamide
CID 4418243
7-(5-bromo-2-methoxyphenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 2968051
N-(2-methoxyphenyl)-5-methyl-7-(2-methylphenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3245064
7-(2-methoxyphenyl)-5-methyl-N,2-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3308510
7-(2,5-Dimethoxyphenyl)-5-methyl-N-(4-methylphenyl)-4H,7H-[1,2,3,4]tetrazolo[1,5-A]pyrimidine-6-carboxamide
CID 4410445
7-[4-(acetylamino)phenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135410518
7-(2,4-Dimethoxyphenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-{[(3-methylphenyl)methyl]sulfanyl}-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135416475

Frequently Asked Questions

What is the IUPAC name of 7-[2-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-[2-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 4161468) is 7-[2-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-[2-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-[2-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccc(C)cc2C)C(c2ccccc2OC(F)F)n2ncnc2N1.
What is the InChIKey of 7-[2-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is VNUIDZLQZLHAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O2/c1-12-8-9-16(13(2)10-12)28-20(30)18-14(3)27-22-25-11-26-29(22)19(18)15-6-4-5-7-17(15)31-21(23)24/h4-11,19,21H,1-3H3,(H,28,30)(H,25,26,27).
What are the key properties of 7-[2-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
7-[2-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 425.44 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 4161468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).