[(2S)-oxolan-2-yl]methyl (7R)-7-(3-chloro-4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C19H21ClN4O4 — CID 135659774

IUPAC[(2S)-oxolan-2-yl]methyl (7R)-7-(3-chloro-4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOc1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)Nc3ncnn32)cc1Cl
InChIInChI=1S/C19H21ClN4O4/c1-11-16(18(25)28-9-13-4-3-7-27-13)17(24-19(23-11)21-10-22-24)12-5-6-15(26-2)14(20)8-12/h5-6,8,10,13,17H,3-4,7,9H2,1-2H3,(H,21,22,23)/t13-,17+/m0/s1
InChIKeyZIXRXZHVTIGUGY-SUMWQHHRSA-N
MW404.85 g/mol
LogP2.95
Rot. Bonds5

About [(2S)-oxolan-2-yl]methyl (7R)-7-(3-chloro-4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

[(2S)-oxolan-2-yl]methyl (7R)-7-(3-chloro-4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135659774) has the molecular formula C19H21ClN4O4 and a molecular weight of 404.85 g/mol. Its IUPAC name is [(2S)-oxolan-2-yl]methyl (7R)-7-(3-chloro-4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name[(2S)-oxolan-2-yl]methyl (7R)-7-(3-chloro-4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135659774
Molecular FormulaC19H21ClN4O4
Molecular Weight404.85 g/mol
Exact Mass404.13
IUPAC Name[(2S)-oxolan-2-yl]methyl (7R)-7-(3-chloro-4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOc1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)Nc3ncnn32)cc1Cl
InChIInChI=1S/C19H21ClN4O4/c1-11-16(18(25)28-9-13-4-3-7-27-13)17(24-19(23-11)21-10-22-24)12-5-6-15(26-2)14(20)8-12/h5-6,8,10,13,17H,3-4,7,9H2,1-2H3,(H,21,22,23)/t13-,17+/m0/s1
InChIKeyZIXRXZHVTIGUGY-SUMWQHHRSA-N
XLogP2.95
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(2S)-oxolan-2-yl]methyl (7R)-7-(3-chloro-4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

[(2S)-oxolan-2-yl]methyl (7S)-7-(3-chloro-4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135659773
oxolan-2-ylmethyl 7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135477334
[(2R)-oxolan-2-yl]methyl (4R)-4-(3-chloro-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7443881
[(2R)-oxolan-2-yl]methyl (4S)-4-(3-chloro-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7443880
[(2R)-oxolan-2-yl]methyl (7S)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135659834
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
ethyl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2791008
2-methoxyethyl (7S)-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135659801
cyclohexyl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 5212004
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
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 [(2S)-oxolan-2-yl]methyl (7R)-7-(3-chloro-4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of [(2S)-oxolan-2-yl]methyl (7R)-7-(3-chloro-4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135659774) is [(2S)-oxolan-2-yl]methyl (7R)-7-(3-chloro-4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for [(2S)-oxolan-2-yl]methyl (7R)-7-(3-chloro-4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for [(2S)-oxolan-2-yl]methyl (7R)-7-(3-chloro-4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is COc1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)Nc3ncnn32)cc1Cl.
What is the InChIKey of [(2S)-oxolan-2-yl]methyl (7R)-7-(3-chloro-4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is ZIXRXZHVTIGUGY-SUMWQHHRSA-N. The full InChI is InChI=1S/C19H21ClN4O4/c1-11-16(18(25)28-9-13-4-3-7-27-13)17(24-19(23-11)21-10-22-24)12-5-6-15(26-2)14(20)8-12/h5-6,8,10,13,17H,3-4,7,9H2,1-2H3,(H,21,22,23)/t13-,17+/m0/s1.
What are the key properties of [(2S)-oxolan-2-yl]methyl (7R)-7-(3-chloro-4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
[(2S)-oxolan-2-yl]methyl (7R)-7-(3-chloro-4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 404.85 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-oxolan-2-yl]methyl (7R)-7-(3-chloro-4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135659774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).