7-[3-bromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C35H36BrClN6O5S — CID 135790696

IUPAC7-[3-bromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCOc1cc(C2C(C(=O)Nc3ccccc3C)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc(Br)c1OCC(=O)N1CCOCC1
InChIInChI=1S/C35H36BrClN6O5S/c1-4-47-28-18-24(17-25(36)32(28)48-19-29(44)42-13-15-46-16-14-42)31-30(33(45)39-27-12-8-5-9-21(27)2)22(3)38-34-40-35(41-43(31)34)49-20-23-10-6-7-11-26(23)37/h5-12,17-18,31H,4,13-16,19-20H2,1-3H3,(H,39,45)(H,38,40,41)
InChIKeyZELWYNQRKJSLDL-UHFFFAOYSA-N
MW768.13 g/mol
LogP6.86
Rot. Bonds11

About 7-[3-bromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-[3-bromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135790696) has the molecular formula C35H36BrClN6O5S and a molecular weight of 768.13 g/mol. Its IUPAC name is 7-[3-bromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-[3-bromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135790696
Molecular FormulaC35H36BrClN6O5S
Molecular Weight768.13 g/mol
Exact Mass766.13
IUPAC Name7-[3-bromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCOc1cc(C2C(C(=O)Nc3ccccc3C)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc(Br)c1OCC(=O)N1CCOCC1
InChIInChI=1S/C35H36BrClN6O5S/c1-4-47-28-18-24(17-25(36)32(28)48-19-29(44)42-13-15-46-16-14-42)31-30(33(45)39-27-12-8-5-9-21(27)2)22(3)38-34-40-35(41-43(31)34)49-20-23-10-6-7-11-26(23)37/h5-12,17-18,31H,4,13-16,19-20H2,1-3H3,(H,39,45)(H,38,40,41)
InChIKeyZELWYNQRKJSLDL-UHFFFAOYSA-N
XLogP6.86
TPSA119.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.13
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

7-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135664358
7-[3-bromo-4-[(4-tert-butylphenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135790692
butyl 7-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135664370
7-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135664538
7-(3-bromo-4-butoxy-5-ethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135664488
7-[3-bromo-5-ethoxy-4-(2-phenylethoxy)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135664597
7-[3-bromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135661738
7-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135664580
2-[4-[6-acetyl-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-ethoxyphenoxy]-1-morpholin-4-ylethanone
CID 135664687
7-[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135664630
7-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135791123
7-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135664265

Frequently Asked Questions

What is the IUPAC name of 7-[3-bromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-[3-bromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135790696) is 7-[3-bromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-[3-bromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-[3-bromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1cc(C2C(C(=O)Nc3ccccc3C)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc(Br)c1OCC(=O)N1CCOCC1.
What is the InChIKey of 7-[3-bromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is ZELWYNQRKJSLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36BrClN6O5S/c1-4-47-28-18-24(17-25(36)32(28)48-19-29(44)42-13-15-46-16-14-42)31-30(33(45)39-27-12-8-5-9-21(27)2)22(3)38-34-40-35(41-43(31)34)49-20-23-10-6-7-11-26(23)37/h5-12,17-18,31H,4,13-16,19-20H2,1-3H3,(H,39,45)(H,38,40,41).
What are the key properties of 7-[3-bromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
7-[3-bromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 768.13 g/mol, XLogP of 6.86, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-bromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135790696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).