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

C28H26ClN5O2 — CID 136828413

IUPAC(7S)-7-[2-[(4-chlorophenyl)methoxy]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@H](c2ccccc2OCc2ccc(Cl)cc2)n2ncnc2N1
InChIInChI=1S/C28H26ClN5O2/c1-17-8-13-23(18(2)14-17)33-27(35)25-19(3)32-28-30-16-31-34(28)26(25)22-6-4-5-7-24(22)36-15-20-9-11-21(29)12-10-20/h4-14,16,26H,15H2,1-3H3,(H,33,35)(H,30,31,32)/t26-/m0/s1
InChIKeyBFWMKNQFIKJSBN-SANMLTNESA-N
MW500.00 g/mol
LogP6.05
Rot. Bonds6

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

(7S)-7-[2-[(4-chlorophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136828413) has the molecular formula C28H26ClN5O2 and a molecular weight of 500.00 g/mol. Its IUPAC name is (7S)-7-[2-[(4-chlorophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7S)-7-[2-[(4-chlorophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID136828413
Molecular FormulaC28H26ClN5O2
Molecular Weight500.00 g/mol
Exact Mass499.18
IUPAC Name(7S)-7-[2-[(4-chlorophenyl)methoxy]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@H](c2ccccc2OCc2ccc(Cl)cc2)n2ncnc2N1
InChIInChI=1S/C28H26ClN5O2/c1-17-8-13-23(18(2)14-17)33-27(35)25-19(3)32-28-30-16-31-34(28)26(25)22-6-4-5-7-24(22)36-15-20-9-11-21(29)12-10-20/h4-14,16,26H,15H2,1-3H3,(H,33,35)(H,30,31,32)/t26-/m0/s1
InChIKeyBFWMKNQFIKJSBN-SANMLTNESA-N
XLogP6.05
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.00
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (7S)-7-[2-[(4-chlorophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide with MolForge

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Related Compounds

(7R)-5-methyl-N-(2-methylphenyl)-7-[2-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136828400
N-(2,4-dimethylphenyl)-5-methyl-7-(2-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135825951
(7S)-7-[2-[(4-fluorophenyl)methoxy]phenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136712900
(7R)-5-methyl-N-(2-methylphenyl)-7-(2-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1191082
5-methyl-N-(2-methylphenyl)-7-(2-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 2952547
7-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135826122
7-[2-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135825994
7-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135825984
N-(2-methoxyphenyl)-5-methyl-7-(2-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 2793241
(7S)-7-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136800117
(7S)-7-[2-[(2-chlorophenyl)methoxy]phenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136712898
(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

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[2-[(4-chlorophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7S)-7-[2-[(4-chlorophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136828413) is (7S)-7-[2-[(4-chlorophenyl)methoxy]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 (7S)-7-[2-[(4-chlorophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7S)-7-[2-[(4-chlorophenyl)methoxy]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@H](c2ccccc2OCc2ccc(Cl)cc2)n2ncnc2N1.
What is the InChIKey of (7S)-7-[2-[(4-chlorophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is BFWMKNQFIKJSBN-SANMLTNESA-N. The full InChI is InChI=1S/C28H26ClN5O2/c1-17-8-13-23(18(2)14-17)33-27(35)25-19(3)32-28-30-16-31-34(28)26(25)22-6-4-5-7-24(22)36-15-20-9-11-21(29)12-10-20/h4-14,16,26H,15H2,1-3H3,(H,33,35)(H,30,31,32)/t26-/m0/s1.
What are the key properties of (7S)-7-[2-[(4-chlorophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(7S)-7-[2-[(4-chlorophenyl)methoxy]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 500.00 g/mol, XLogP of 6.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[2-[(4-chlorophenyl)methoxy]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 136828413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).