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

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

2-methoxyethyl (7S)-7-(3-chloro-4-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135659808) has the molecular formula C18H21ClN4O4 and a molecular weight of 392.84 g/mol. Its IUPAC name is 2-methoxyethyl (7S)-7-(3-chloro-4-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	2-methoxyethyl (7S)-7-(3-chloro-4-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID	135659808
Molecular Formula	C18H21ClN4O4
Molecular Weight	392.84 g/mol
Exact Mass	392.13
IUPAC Name	2-methoxyethyl (7S)-7-(3-chloro-4-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILES	CCOc1ccc([C@H]2C(C(=O)OCCOC)=C(C)Nc3ncnn32)cc1Cl
InChI	InChI=1S/C18H21ClN4O4/c1-4-26-14-6-5-12(9-13(14)19)16-15(17(24)27-8-7-25-3)11(2)22-18-20-10-21-23(16)18/h5-6,9-10,16H,4,7-8H2,1-3H3,(H,20,21,22)/t16-/m0/s1
InChIKey	KUHDRWNMADTBDZ-INIZCTEOSA-N
XLogP	2.81
TPSA	87.50 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	27
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.84
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (7S)-7-(3-chloro-4-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of 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) is 2-methoxyethyl (7S)-7-(3-chloro-4-ethoxyphenyl)-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-chloro-4-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for 2-methoxyethyl (7S)-7-(3-chloro-4-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOc1ccc([C@H]2C(C(=O)OCCOC)=C(C)Nc3ncnn32)cc1Cl.

What is the InChIKey of 2-methoxyethyl (7S)-7-(3-chloro-4-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is KUHDRWNMADTBDZ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21ClN4O4/c1-4-26-14-6-5-12(9-13(14)19)16-15(17(24)27-8-7-25-3)11(2)22-18-20-10-21-23(16)18/h5-6,9-10,16H,4,7-8H2,1-3H3,(H,20,21,22)/t16-/m0/s1.

What are the key properties of 2-methoxyethyl (7S)-7-(3-chloro-4-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

2-methoxyethyl (7S)-7-(3-chloro-4-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 392.84 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl (7S)-7-(3-chloro-4-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135659808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).