[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate

C23H22N4O7S — CID 55530544

IUPAC[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
SMILESCOc1cc(-c2nnc(COC(=O)c3c(C)nc(-c4ccco4)nc3SC)o2)cc(OC)c1OC
InChIInChI=1S/C23H22N4O7S/c1-12-18(22(35-5)25-20(24-12)14-7-6-8-32-14)23(28)33-11-17-26-27-21(34-17)13-9-15(29-2)19(31-4)16(10-13)30-3/h6-10H,11H2,1-5H3
InChIKeyPMQWBIRDHWFMHU-UHFFFAOYSA-N
MW498.52 g/mol
LogP4.20
Rot. Bonds9

About [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate

[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 55530544) has the molecular formula C23H22N4O7S and a molecular weight of 498.52 g/mol. Its IUPAC name is [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Name[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
PubChem CID55530544
Molecular FormulaC23H22N4O7S
Molecular Weight498.52 g/mol
Exact Mass498.12
IUPAC Name[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
SMILESCOc1cc(-c2nnc(COC(=O)c3c(C)nc(-c4ccco4)nc3SC)o2)cc(OC)c1OC
InChIInChI=1S/C23H22N4O7S/c1-12-18(22(35-5)25-20(24-12)14-7-6-8-32-14)23(28)33-11-17-26-27-21(34-17)13-9-15(29-2)19(31-4)16(10-13)30-3/h6-10H,11H2,1-5H3
InChIKeyPMQWBIRDHWFMHU-UHFFFAOYSA-N
XLogP4.20
TPSA131.83 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.52
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate with MolForge

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Related Compounds

[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methylbenzoate
CID 7971468
(2-fluorophenyl)methyl 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
CID 30756870
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 3,4-dimethylbenzoate
CID 7793900
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,4,5-trimethylfuran-3-carboxylate
CID 27189410
(3-phenyl-1,2-oxazol-5-yl)methyl 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
CID 30765493
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-hydroxybenzoate
CID 7477680
(2-methoxy-4-methoxycarbonylphenyl) 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
CID 55530922
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 5-methylfuran-2-carboxylate
CID 25102415
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-fluoro-4-methoxybenzoate
CID 7887694
[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
CID 46531059
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate
CID 55530941
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 2,3,4-trimethoxybenzoate
CID 8610388

Frequently Asked Questions

What is the IUPAC name of [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate (CID 55530544) is [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate is COc1cc(-c2nnc(COC(=O)c3c(C)nc(-c4ccco4)nc3SC)o2)cc(OC)c1OC.
What is the InChIKey of [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is PMQWBIRDHWFMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O7S/c1-12-18(22(35-5)25-20(24-12)14-7-6-8-32-14)23(28)33-11-17-26-27-21(34-17)13-9-15(29-2)19(31-4)16(10-13)30-3/h6-10H,11H2,1-5H3.
What are the key properties of [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate?
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 498.52 g/mol, XLogP of 4.20, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 55530544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).