7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C27H23Cl2N5O2 — CID 135662194

IUPAC7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2cccc(C)c2)C(c2ccc(OCc3c(Cl)cccc3Cl)cc2)n2ncnc2N1
InChIInChI=1S/C27H23Cl2N5O2/c1-16-5-3-6-19(13-16)33-26(35)24-17(2)32-27-30-15-31-34(27)25(24)18-9-11-20(12-10-18)36-14-21-22(28)7-4-8-23(21)29/h3-13,15,25H,14H2,1-2H3,(H,33,35)(H,30,31,32)
InChIKeyRFNVPWONGTZTLW-UHFFFAOYSA-N
MW520.42 g/mol
LogP6.40
Rot. Bonds6

About 7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135662194) has the molecular formula C27H23Cl2N5O2 and a molecular weight of 520.42 g/mol. Its IUPAC name is 7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135662194
Molecular FormulaC27H23Cl2N5O2
Molecular Weight520.42 g/mol
Exact Mass519.12
IUPAC Name7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2cccc(C)c2)C(c2ccc(OCc3c(Cl)cccc3Cl)cc2)n2ncnc2N1
InChIInChI=1S/C27H23Cl2N5O2/c1-16-5-3-6-19(13-16)33-26(35)24-17(2)32-27-30-15-31-34(27)25(24)18-9-11-20(12-10-18)36-14-21-22(28)7-4-8-23(21)29/h3-13,15,25H,14H2,1-2H3,(H,33,35)(H,30,31,32)
InChIKeyRFNVPWONGTZTLW-UHFFFAOYSA-N
XLogP6.40
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.42
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(7R)-7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136800150
(7S)-7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-N-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136815559
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)-5-methyl-7-[4-[(3-methylphenyl)methoxy]phenyl]-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136712997
(7S)-7-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136713011
7-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135579504
7-(4-tert-butylphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660787
N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-[4-[(3-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135578873
(7R)-N-(4-chlorophenyl)-7-[4-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136712927
N-benzyl-7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135578796
5-methyl-N-(3-methylphenyl)-7-(3-propan-2-yloxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135662554
7-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135825550

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135662194) is 7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2cccc(C)c2)C(c2ccc(OCc3c(Cl)cccc3Cl)cc2)n2ncnc2N1.
What is the InChIKey of 7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is RFNVPWONGTZTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2N5O2/c1-16-5-3-6-19(13-16)33-26(35)24-17(2)32-27-30-15-31-34(27)25(24)18-9-11-20(12-10-18)36-14-21-22(28)7-4-8-23(21)29/h3-13,15,25H,14H2,1-2H3,(H,33,35)(H,30,31,32).
What are the key properties of 7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 520.42 g/mol, XLogP of 6.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135662194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).