(2-methoxy-4-methoxycarbonylphenyl) 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate

C20H18N2O6S — CID 55530922

IUPAC(2-methoxy-4-methoxycarbonylphenyl) 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)c2c(C)nc(-c3ccco3)nc2SC)c(OC)c1
InChIInChI=1S/C20H18N2O6S/c1-11-16(18(29-4)22-17(21-11)14-6-5-9-27-14)20(24)28-13-8-7-12(19(23)26-3)10-15(13)25-2/h5-10H,1-4H3
InChIKeyDRCMACHRRBXPGL-UHFFFAOYSA-N
MW414.44 g/mol
LogP3.78
Rot. Bonds6

About (2-methoxy-4-methoxycarbonylphenyl) 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate

(2-methoxy-4-methoxycarbonylphenyl) 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 55530922) has the molecular formula C20H18N2O6S and a molecular weight of 414.44 g/mol. Its IUPAC name is (2-methoxy-4-methoxycarbonylphenyl) 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Name(2-methoxy-4-methoxycarbonylphenyl) 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
PubChem CID55530922
Molecular FormulaC20H18N2O6S
Molecular Weight414.44 g/mol
Exact Mass414.09
IUPAC Name(2-methoxy-4-methoxycarbonylphenyl) 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)c2c(C)nc(-c3ccco3)nc2SC)c(OC)c1
InChIInChI=1S/C20H18N2O6S/c1-11-16(18(29-4)22-17(21-11)14-6-5-9-27-14)20(24)28-13-8-7-12(19(23)26-3)10-15(13)25-2/h5-10H,1-4H3
InChIKeyDRCMACHRRBXPGL-UHFFFAOYSA-N
XLogP3.78
TPSA100.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methoxy-4-methoxycarbonylphenyl) 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of (2-methoxy-4-methoxycarbonylphenyl) 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate (CID 55530922) is (2-methoxy-4-methoxycarbonylphenyl) 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for (2-methoxy-4-methoxycarbonylphenyl) 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for (2-methoxy-4-methoxycarbonylphenyl) 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate is COC(=O)c1ccc(OC(=O)c2c(C)nc(-c3ccco3)nc2SC)c(OC)c1.
What is the InChIKey of (2-methoxy-4-methoxycarbonylphenyl) 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is DRCMACHRRBXPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O6S/c1-11-16(18(29-4)22-17(21-11)14-6-5-9-27-14)20(24)28-13-8-7-12(19(23)26-3)10-15(13)25-2/h5-10H,1-4H3.
What are the key properties of (2-methoxy-4-methoxycarbonylphenyl) 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate?
(2-methoxy-4-methoxycarbonylphenyl) 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 414.44 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-4-methoxycarbonylphenyl) 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 55530922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).