ethyl (7S)-2-(furan-2-yl)-5-methyl-7-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C20H20N4O3 — CID 1191546

IUPACethyl (7S)-2-(furan-2-yl)-5-methyl-7-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc(-c3ccco3)nn2[C@H]1c1cccc(C)c1
InChIInChI=1S/C20H20N4O3/c1-4-26-19(25)16-13(3)21-20-22-18(15-9-6-10-27-15)23-24(20)17(16)14-8-5-7-12(2)11-14/h5-11,17H,4H2,1-3H3,(H,21,22,23)/t17-/m0/s1
InChIKeyVKGPEFODQRSNTG-KRWDZBQOSA-N
MW364.41 g/mol
LogP3.70
Rot. Bonds4

About ethyl (7S)-2-(furan-2-yl)-5-methyl-7-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl (7S)-2-(furan-2-yl)-5-methyl-7-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 1191546) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is ethyl (7S)-2-(furan-2-yl)-5-methyl-7-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (7S)-2-(furan-2-yl)-5-methyl-7-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID1191546
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Nameethyl (7S)-2-(furan-2-yl)-5-methyl-7-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc(-c3ccco3)nn2[C@H]1c1cccc(C)c1
InChIInChI=1S/C20H20N4O3/c1-4-26-19(25)16-13(3)21-20-22-18(15-9-6-10-27-15)23-24(20)17(16)14-8-5-7-12(2)11-14/h5-11,17H,4H2,1-3H3,(H,21,22,23)/t17-/m0/s1
InChIKeyVKGPEFODQRSNTG-KRWDZBQOSA-N
XLogP3.70
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-(furan-2-yl)-5-methyl-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135812325
ethyl 7-(3-methoxyphenyl)-5-methyl-2-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135843279
ethyl 7-(3-chlorophenyl)-2-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135556456
ethyl 7-(4-ethoxyphenyl)-5-methyl-2-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135618806
ethyl 7-[4-(diethylamino)phenyl]-5-methyl-2-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135676858
(7S)-7-(4-bromophenyl)-2-(furan-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135593801
2-(furan-2-yl)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135759381
(7S)-2-(furan-2-yl)-N-(2-methoxyphenyl)-7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136883047
ethyl 2-ethylsulfanyl-7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135695534
2-(furan-2-yl)-7-(3-hydroxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135798815
ethyl 5-methyl-2-phenyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135722030
2-(furan-2-yl)-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135845900

Frequently Asked Questions

What is the IUPAC name of ethyl (7S)-2-(furan-2-yl)-5-methyl-7-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (7S)-2-(furan-2-yl)-5-methyl-7-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 1191546) is ethyl (7S)-2-(furan-2-yl)-5-methyl-7-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (7S)-2-(furan-2-yl)-5-methyl-7-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (7S)-2-(furan-2-yl)-5-methyl-7-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nc(-c3ccco3)nn2[C@H]1c1cccc(C)c1.
What is the InChIKey of ethyl (7S)-2-(furan-2-yl)-5-methyl-7-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is VKGPEFODQRSNTG-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-4-26-19(25)16-13(3)21-20-22-18(15-9-6-10-27-15)23-24(20)17(16)14-8-5-7-12(2)11-14/h5-11,17H,4H2,1-3H3,(H,21,22,23)/t17-/m0/s1.
What are the key properties of ethyl (7S)-2-(furan-2-yl)-5-methyl-7-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl (7S)-2-(furan-2-yl)-5-methyl-7-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 364.41 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7S)-2-(furan-2-yl)-5-methyl-7-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 1191546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).