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

C22H22BrN5O4 — CID 137158576

IUPAC(7S)-7-(3-bromo-4-methoxyphenyl)-N-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccc(NC(=O)C2=C(C)Nc3ncnn3[C@H]2c2ccc(OC)c(Br)c2)c(OC)c1
InChIInChI=1S/C22H22BrN5O4/c1-12-19(21(29)27-16-7-6-14(30-2)10-18(16)32-4)20(28-22(26-12)24-11-25-28)13-5-8-17(31-3)15(23)9-13/h5-11,20H,1-4H3,(H,27,29)(H,24,25,26)/t20-/m0/s1
InChIKeyBGHYJGTWRXARAD-FQEVSTJZSA-N
MW500.35 g/mol
LogP3.99
Rot. Bonds6

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

(7S)-7-(3-bromo-4-methoxyphenyl)-N-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 137158576) has the molecular formula C22H22BrN5O4 and a molecular weight of 500.35 g/mol. Its IUPAC name is (7S)-7-(3-bromo-4-methoxyphenyl)-N-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7S)-7-(3-bromo-4-methoxyphenyl)-N-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID137158576
Molecular FormulaC22H22BrN5O4
Molecular Weight500.35 g/mol
Exact Mass499.09
IUPAC Name(7S)-7-(3-bromo-4-methoxyphenyl)-N-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccc(NC(=O)C2=C(C)Nc3ncnn3[C@H]2c2ccc(OC)c(Br)c2)c(OC)c1
InChIInChI=1S/C22H22BrN5O4/c1-12-19(21(29)27-16-7-6-14(30-2)10-18(16)32-4)20(28-22(26-12)24-11-25-28)13-5-8-17(31-3)15(23)9-13/h5-11,20H,1-4H3,(H,27,29)(H,24,25,26)/t20-/m0/s1
InChIKeyBGHYJGTWRXARAD-FQEVSTJZSA-N
XLogP3.99
TPSA99.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.35
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

(7S)-7-(3-bromo-4-methoxyphenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136824443
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
(7S)-7-(4-butoxyphenyl)-N-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 137158582
(7R)-N-(2,4-dimethoxyphenyl)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136824119
[4-[(7S)-6-[(2,4-dimethoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-methoxyphenyl] 2-fluorobenzoate
CID 137034928
(7R)-N-(2-methoxyphenyl)-7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135744472
7-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135578769
(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
N-(2,4-dimethoxyphenyl)-7-(furan-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135476896
propyl (7S)-7-(3-bromo-4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135845701
(7S)-N-(2,4-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 136772024
prop-2-enyl (7S)-7-(3-bromo-4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136690581

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(3-bromo-4-methoxyphenyl)-N-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7S)-7-(3-bromo-4-methoxyphenyl)-N-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 137158576) is (7S)-7-(3-bromo-4-methoxyphenyl)-N-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (7S)-7-(3-bromo-4-methoxyphenyl)-N-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7S)-7-(3-bromo-4-methoxyphenyl)-N-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccc(NC(=O)C2=C(C)Nc3ncnn3[C@H]2c2ccc(OC)c(Br)c2)c(OC)c1.
What is the InChIKey of (7S)-7-(3-bromo-4-methoxyphenyl)-N-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is BGHYJGTWRXARAD-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H22BrN5O4/c1-12-19(21(29)27-16-7-6-14(30-2)10-18(16)32-4)20(28-22(26-12)24-11-25-28)13-5-8-17(31-3)15(23)9-13/h5-11,20H,1-4H3,(H,27,29)(H,24,25,26)/t20-/m0/s1.
What are the key properties of (7S)-7-(3-bromo-4-methoxyphenyl)-N-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(7S)-7-(3-bromo-4-methoxyphenyl)-N-(2,4-dimethoxyphenyl)-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 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(3-bromo-4-methoxyphenyl)-N-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 137158576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).