2-methoxyethyl (7S)-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C16H16Cl2N4O3 — CID 135659801

IUPAC2-methoxyethyl (7S)-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOCCOC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H16Cl2N4O3/c1-9-13(15(23)25-6-5-24-2)14(22-16(21-9)19-8-20-22)10-3-4-11(17)12(18)7-10/h3-4,7-8,14H,5-6H2,1-2H3,(H,19,20,21)/t14-/m0/s1
InChIKeyYYVNOACFVWTIIT-AWEZNQCLSA-N
MW383.24 g/mol
LogP3.06
Rot. Bonds5

About 2-methoxyethyl (7S)-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

2-methoxyethyl (7S)-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135659801) has the molecular formula C16H16Cl2N4O3 and a molecular weight of 383.24 g/mol. Its IUPAC name is 2-methoxyethyl (7S)-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (7S)-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135659801
Molecular FormulaC16H16Cl2N4O3
Molecular Weight383.24 g/mol
Exact Mass382.06
IUPAC Name2-methoxyethyl (7S)-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOCCOC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H16Cl2N4O3/c1-9-13(15(23)25-6-5-24-2)14(22-16(21-9)19-8-20-22)10-3-4-11(17)12(18)7-10/h3-4,7-8,14H,5-6H2,1-2H3,(H,19,20,21)/t14-/m0/s1
InChIKeyYYVNOACFVWTIIT-AWEZNQCLSA-N
XLogP3.06
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.24
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methoxyethyl (7S)-7-(3-chloro-4-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135659808
2-methoxyethyl (7S)-7-(4-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136829609
1-[(7S)-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 732967
2-methoxyethyl 7-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135672005
N-(4-chlorophenyl)-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4160592
propyl 7-(3-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135827433
7-(3,4-dichlorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4157398
ethyl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2791008
propyl (7S)-7-(3-bromo-4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135845701
pentyl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572412
2-propan-2-yloxyethyl 5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135477287
2-propan-2-yloxyethyl 7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135477309

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (7S)-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of 2-methoxyethyl (7S)-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135659801) is 2-methoxyethyl (7S)-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-methoxyethyl (7S)-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for 2-methoxyethyl (7S)-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is COCCOC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-methoxyethyl (7S)-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is YYVNOACFVWTIIT-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H16Cl2N4O3/c1-9-13(15(23)25-6-5-24-2)14(22-16(21-9)19-8-20-22)10-3-4-11(17)12(18)7-10/h3-4,7-8,14H,5-6H2,1-2H3,(H,19,20,21)/t14-/m0/s1.
What are the key properties of 2-methoxyethyl (7S)-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
2-methoxyethyl (7S)-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 383.24 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (7S)-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135659801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).