propan-2-yl (7S)-7-(3-bromo-4,5-diethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C20H25BrN4O4 — CID 135912829

IUPACpropan-2-yl (7S)-7-(3-bromo-4,5-diethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOc1cc([C@H]2C(C(=O)OC(C)C)=C(C)Nc3ncnn32)cc(Br)c1OCC
InChIInChI=1S/C20H25BrN4O4/c1-6-27-15-9-13(8-14(21)18(15)28-7-2)17-16(19(26)29-11(3)4)12(5)24-20-22-10-23-25(17)20/h8-11,17H,6-7H2,1-5H3,(H,22,23,24)/t17-/m0/s1
InChIKeyMNPWCXNPHZDSTE-KRWDZBQOSA-N
MW465.35 g/mol
LogP4.08
Rot. Bonds7

About propan-2-yl (7S)-7-(3-bromo-4,5-diethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

propan-2-yl (7S)-7-(3-bromo-4,5-diethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135912829) has the molecular formula C20H25BrN4O4 and a molecular weight of 465.35 g/mol. Its IUPAC name is propan-2-yl (7S)-7-(3-bromo-4,5-diethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (7S)-7-(3-bromo-4,5-diethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135912829
Molecular FormulaC20H25BrN4O4
Molecular Weight465.35 g/mol
Exact Mass464.11
IUPAC Namepropan-2-yl (7S)-7-(3-bromo-4,5-diethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOc1cc([C@H]2C(C(=O)OC(C)C)=C(C)Nc3ncnn32)cc(Br)c1OCC
InChIInChI=1S/C20H25BrN4O4/c1-6-27-15-9-13(8-14(21)18(15)28-7-2)17-16(19(26)29-11(3)4)12(5)24-20-22-10-23-25(17)20/h8-11,17H,6-7H2,1-5H3,(H,22,23,24)/t17-/m0/s1
InChIKeyMNPWCXNPHZDSTE-KRWDZBQOSA-N
XLogP4.08
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.35
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

cyclohexyl 7-(3-bromo-4,5-diethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135791898
propan-2-yl 7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135825155
1-[7-(3-bromo-5-ethoxy-4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 135825230
ethyl 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135825254
propan-2-yl (7R)-7-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1195006
methyl 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135825244
propan-2-yl 7-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135825612
propan-2-yl 7-(3-bromo-4-ethoxy-5-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135806114
propyl 7-[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135825274
benzyl 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135825281
7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135825295
methyl 7-(3-bromo-4,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4048795

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (7S)-7-(3-bromo-4,5-diethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of propan-2-yl (7S)-7-(3-bromo-4,5-diethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135912829) is propan-2-yl (7S)-7-(3-bromo-4,5-diethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for propan-2-yl (7S)-7-(3-bromo-4,5-diethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for propan-2-yl (7S)-7-(3-bromo-4,5-diethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOc1cc([C@H]2C(C(=O)OC(C)C)=C(C)Nc3ncnn32)cc(Br)c1OCC.
What is the InChIKey of propan-2-yl (7S)-7-(3-bromo-4,5-diethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is MNPWCXNPHZDSTE-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25BrN4O4/c1-6-27-15-9-13(8-14(21)18(15)28-7-2)17-16(19(26)29-11(3)4)12(5)24-20-22-10-23-25(17)20/h8-11,17H,6-7H2,1-5H3,(H,22,23,24)/t17-/m0/s1.
What are the key properties of propan-2-yl (7S)-7-(3-bromo-4,5-diethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
propan-2-yl (7S)-7-(3-bromo-4,5-diethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 465.35 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (7S)-7-(3-bromo-4,5-diethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135912829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).