(5R,7S)-5-(4-bromophenyl)-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

C20H21BrN4O3 — CID 136667399

IUPAC(5R,7S)-5-(4-bromophenyl)-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc([C@@H]2C[C@H](c3ccc(Br)cc3)Nc3ncnn32)c(OC)c1OC
InChIInChI=1S/C20H21BrN4O3/c1-26-17-9-8-14(18(27-2)19(17)28-3)16-10-15(12-4-6-13(21)7-5-12)24-20-22-11-23-25(16)20/h4-9,11,15-16H,10H2,1-3H3,(H,22,23,24)/t15-,16+/m1/s1
InChIKeyCAVKMTIDPNFXCG-CVEARBPZSA-N
MW445.32 g/mol
LogP4.21
Rot. Bonds5

About (5R,7S)-5-(4-bromophenyl)-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

(5R,7S)-5-(4-bromophenyl)-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 136667399) has the molecular formula C20H21BrN4O3 and a molecular weight of 445.32 g/mol. Its IUPAC name is (5R,7S)-5-(4-bromophenyl)-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(5R,7S)-5-(4-bromophenyl)-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID136667399
Molecular FormulaC20H21BrN4O3
Molecular Weight445.32 g/mol
Exact Mass444.08
IUPAC Name(5R,7S)-5-(4-bromophenyl)-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc([C@@H]2C[C@H](c3ccc(Br)cc3)Nc3ncnn32)c(OC)c1OC
InChIInChI=1S/C20H21BrN4O3/c1-26-17-9-8-14(18(27-2)19(17)28-3)16-10-15(12-4-6-13(21)7-5-12)24-20-22-11-23-25(16)20/h4-9,11,15-16H,10H2,1-3H3,(H,22,23,24)/t15-,16+/m1/s1
InChIKeyCAVKMTIDPNFXCG-CVEARBPZSA-N
XLogP4.21
TPSA70.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.32
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(5R,7S)-5-(4-chlorophenyl)-7-(2,3-dimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136667407
(5R,7R)-5,7-bis(4-bromophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136688827
(5R,7S)-7-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135827763
(5S,7S)-5-(4-bromophenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135827768
(5R,7S)-5-(4-bromophenyl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136688798
(5R,7R)-7-(2-methoxyphenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 938320
(5R,7S)-5-(4-chlorophenyl)-7-(2,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136667441
(5R,7S)-5-(4-bromophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2041146
(5R,7R)-5-(4-bromophenyl)-7-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135764292
(5S,7R)-7-(5-bromo-2-fluorophenyl)-5-(4-bromophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136667515
(5S,7S)-5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 758380
(5R,7R)-5-(4-iodophenyl)-7-(2-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136667742

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-5-(4-bromophenyl)-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (5R,7S)-5-(4-bromophenyl)-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 136667399) is (5R,7S)-5-(4-bromophenyl)-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (5R,7S)-5-(4-bromophenyl)-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (5R,7S)-5-(4-bromophenyl)-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is COc1ccc([C@@H]2C[C@H](c3ccc(Br)cc3)Nc3ncnn32)c(OC)c1OC.
What is the InChIKey of (5R,7S)-5-(4-bromophenyl)-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is CAVKMTIDPNFXCG-CVEARBPZSA-N. The full InChI is InChI=1S/C20H21BrN4O3/c1-26-17-9-8-14(18(27-2)19(17)28-3)16-10-15(12-4-6-13(21)7-5-12)24-20-22-11-23-25(16)20/h4-9,11,15-16H,10H2,1-3H3,(H,22,23,24)/t15-,16+/m1/s1.
What are the key properties of (5R,7S)-5-(4-bromophenyl)-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(5R,7S)-5-(4-bromophenyl)-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 445.32 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-5-(4-bromophenyl)-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136667399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).