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

C28H26FN5O2 — CID 135642873

IUPACN-(2,4-dimethylphenyl)-7-[4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(C)cc2C)C(c2ccc(OCc3ccccc3F)cc2)n2ncnc2N1
InChIInChI=1S/C28H26FN5O2/c1-17-8-13-24(18(2)14-17)33-27(35)25-19(3)32-28-30-16-31-34(28)26(25)20-9-11-22(12-10-20)36-15-21-6-4-5-7-23(21)29/h4-14,16,26H,15H2,1-3H3,(H,33,35)(H,30,31,32)
InChIKeyQFBGGFYYTZKQMD-UHFFFAOYSA-N
MW483.55 g/mol
LogP5.54
Rot. Bonds6

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

N-(2,4-dimethylphenyl)-7-[4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135642873) has the molecular formula C28H26FN5O2 and a molecular weight of 483.55 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-7-[4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-7-[4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135642873
Molecular FormulaC28H26FN5O2
Molecular Weight483.55 g/mol
Exact Mass483.21
IUPAC NameN-(2,4-dimethylphenyl)-7-[4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(C)cc2C)C(c2ccc(OCc3ccccc3F)cc2)n2ncnc2N1
InChIInChI=1S/C28H26FN5O2/c1-17-8-13-24(18(2)14-17)33-27(35)25-19(3)32-28-30-16-31-34(28)26(25)20-9-11-22(12-10-20)36-15-21-6-4-5-7-23(21)29/h4-14,16,26H,15H2,1-3H3,(H,33,35)(H,30,31,32)
InChIKeyQFBGGFYYTZKQMD-UHFFFAOYSA-N
XLogP5.54
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.55
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

7-[4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135643606
(7R)-N-(2,4-dimethylphenyl)-5-methyl-7-[4-(naphthalen-1-ylmethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135905917
(7R)-N-(2,4-dimethylphenyl)-7-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136824162
7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135642884
(7R)-N-(2,4-dimethylphenyl)-5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135877632
(7R)-7-[4-[(2-fluorophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136824211
(7S)-5-methyl-N-(2-methylphenyl)-7-[4-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136712965
N-(2,4-dimethylphenyl)-7-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135825470
methyl 4-[(7S)-6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate
CID 135619449
N-(2,4-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[4-[(3-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135792716
N-(2,4-dimethylphenyl)-7-(4-ethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135792697
7-[4-[(2-chlorophenyl)methoxy]phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135643626

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-7-[4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-(2,4-dimethylphenyl)-7-[4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135642873) is N-(2,4-dimethylphenyl)-7-[4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-7-[4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-7-[4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccc(C)cc2C)C(c2ccc(OCc3ccccc3F)cc2)n2ncnc2N1.
What is the InChIKey of N-(2,4-dimethylphenyl)-7-[4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is QFBGGFYYTZKQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O2/c1-17-8-13-24(18(2)14-17)33-27(35)25-19(3)32-28-30-16-31-34(28)26(25)20-9-11-22(12-10-20)36-15-21-6-4-5-7-23(21)29/h4-14,16,26H,15H2,1-3H3,(H,33,35)(H,30,31,32).
What are the key properties of N-(2,4-dimethylphenyl)-7-[4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
N-(2,4-dimethylphenyl)-7-[4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 483.55 g/mol, XLogP of 5.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-7-[4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135642873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).