(7R)-7-(3-bromo-5-ethoxy-4-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C22H22BrN5O4 — CID 136773594

IUPAC(7R)-7-(3-bromo-5-ethoxy-4-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCOc1cc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3ncnn32)cc(Br)c1O
InChIInChI=1S/C22H22BrN5O4/c1-4-32-17-10-13(9-14(23)20(17)29)19-18(12(2)26-22-24-11-25-28(19)22)21(30)27-15-7-5-6-8-16(15)31-3/h5-11,19,29H,4H2,1-3H3,(H,27,30)(H,24,25,26)/t19-/m1/s1
InChIKeyWWYFUKJIAYUYOR-LJQANCHMSA-N
MW500.35 g/mol
LogP4.08
Rot. Bonds6

About (7R)-7-(3-bromo-5-ethoxy-4-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(7R)-7-(3-bromo-5-ethoxy-4-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136773594) has the molecular formula C22H22BrN5O4 and a molecular weight of 500.35 g/mol. Its IUPAC name is (7R)-7-(3-bromo-5-ethoxy-4-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7R)-7-(3-bromo-5-ethoxy-4-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID136773594
Molecular FormulaC22H22BrN5O4
Molecular Weight500.35 g/mol
Exact Mass499.09
IUPAC Name(7R)-7-(3-bromo-5-ethoxy-4-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCOc1cc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3ncnn32)cc(Br)c1O
InChIInChI=1S/C22H22BrN5O4/c1-4-32-17-10-13(9-14(23)20(17)29)19-18(12(2)26-22-24-11-25-28(19)22)21(30)27-15-7-5-6-8-16(15)31-3/h5-11,19,29H,4H2,1-3H3,(H,27,30)(H,24,25,26)/t19-/m1/s1
InChIKeyWWYFUKJIAYUYOR-LJQANCHMSA-N
XLogP4.08
TPSA110.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.35
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (7R)-7-(3-bromo-5-ethoxy-4-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide with MolForge

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Related Compounds

7-(3-bromo-4-methoxyphenyl)-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660402
7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135825322
7-(3-ethoxy-4-hydroxy-5-nitrophenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4060140
2-ethoxy-4-[6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-6-nitrophenolate
CID 4060139
7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135661237
7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135661132
7-[3-bromo-4-[(3-bromophenyl)methoxy]-5-methoxyphenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135661327
N-(2-ethoxyphenyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 5223245
7-[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-ethoxyphenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135661762
7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135643631
N-(2-ethoxyphenyl)-5-methyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660387
(7R)-7-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136800095

Frequently Asked Questions

What is the IUPAC name of (7R)-7-(3-bromo-5-ethoxy-4-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7R)-7-(3-bromo-5-ethoxy-4-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136773594) is (7R)-7-(3-bromo-5-ethoxy-4-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (7R)-7-(3-bromo-5-ethoxy-4-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7R)-7-(3-bromo-5-ethoxy-4-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1cc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3ncnn32)cc(Br)c1O.
What is the InChIKey of (7R)-7-(3-bromo-5-ethoxy-4-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is WWYFUKJIAYUYOR-LJQANCHMSA-N. The full InChI is InChI=1S/C22H22BrN5O4/c1-4-32-17-10-13(9-14(23)20(17)29)19-18(12(2)26-22-24-11-25-28(19)22)21(30)27-15-7-5-6-8-16(15)31-3/h5-11,19,29H,4H2,1-3H3,(H,27,30)(H,24,25,26)/t19-/m1/s1.
What are the key properties of (7R)-7-(3-bromo-5-ethoxy-4-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(7R)-7-(3-bromo-5-ethoxy-4-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 500.35 g/mol, XLogP of 4.08, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-(3-bromo-5-ethoxy-4-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136773594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).