ethyl (7R)-7-(2,3-dimethoxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C19H24N4O4 — CID 136690519

IUPACethyl (7R)-7-(2,3-dimethoxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@@H](c2cccc(OC)c2OC)n2ncnc2N1
InChIInChI=1S/C19H24N4O4/c1-5-8-13-15(18(24)27-6-2)16(23-19(22-13)20-11-21-23)12-9-7-10-14(25-3)17(12)26-4/h7,9-11,16H,5-6,8H2,1-4H3,(H,20,21,22)/t16-/m1/s1
InChIKeyHHKYQVVAVGIKSX-MRXNPFEDSA-N
MW372.43 g/mol
LogP2.93
Rot. Bonds7

About ethyl (7R)-7-(2,3-dimethoxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl (7R)-7-(2,3-dimethoxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 136690519) has the molecular formula C19H24N4O4 and a molecular weight of 372.43 g/mol. Its IUPAC name is ethyl (7R)-7-(2,3-dimethoxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (7R)-7-(2,3-dimethoxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID136690519
Molecular FormulaC19H24N4O4
Molecular Weight372.43 g/mol
Exact Mass372.18
IUPAC Nameethyl (7R)-7-(2,3-dimethoxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@@H](c2cccc(OC)c2OC)n2ncnc2N1
InChIInChI=1S/C19H24N4O4/c1-5-8-13-15(18(24)27-6-2)16(23-19(22-13)20-11-21-23)12-9-7-10-14(25-3)17(12)26-4/h7,9-11,16H,5-6,8H2,1-4H3,(H,20,21,22)/t16-/m1/s1
InChIKeyHHKYQVVAVGIKSX-MRXNPFEDSA-N
XLogP2.93
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (7R)-7-(2,3-dimethoxyphenyl)-5-ethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136664120
ethyl (7R)-7-(2-methylphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135611642
ethyl (7S)-7-(2,5-dimethoxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136690520
ethyl 7-(5-bromo-2-methoxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 3572056
ethyl (7R)-7-(2,4-dichlorophenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 137085147
ethyl 7-(3-methylphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 3160686
ethyl (7S)-7-(3-hydroxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135611639
ethyl 7-(4-chlorophenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2942260
ethyl (7R)-5-propyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 734005
ethyl (7R)-7-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 137140762
heptyl (7R)-5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136719941
2-propoxyethyl 7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135477323

Frequently Asked Questions

What is the IUPAC name of ethyl (7R)-7-(2,3-dimethoxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (7R)-7-(2,3-dimethoxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 136690519) is ethyl (7R)-7-(2,3-dimethoxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (7R)-7-(2,3-dimethoxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (7R)-7-(2,3-dimethoxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@@H](c2cccc(OC)c2OC)n2ncnc2N1.
What is the InChIKey of ethyl (7R)-7-(2,3-dimethoxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is HHKYQVVAVGIKSX-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H24N4O4/c1-5-8-13-15(18(24)27-6-2)16(23-19(22-13)20-11-21-23)12-9-7-10-14(25-3)17(12)26-4/h7,9-11,16H,5-6,8H2,1-4H3,(H,20,21,22)/t16-/m1/s1.
What are the key properties of ethyl (7R)-7-(2,3-dimethoxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl (7R)-7-(2,3-dimethoxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 372.43 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7R)-7-(2,3-dimethoxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 136690519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).