ethyl 4-(furan-2-yl)-1,6-dimethyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate

C14H18N2O3S — CID 545037

IUPACethyl 4-(furan-2-yl)-1,6-dimethyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C)C(SC)=NC1c1ccco1
InChIInChI=1S/C14H18N2O3S/c1-5-18-13(17)11-9(2)16(3)14(20-4)15-12(11)10-7-6-8-19-10/h6-8,12H,5H2,1-4H3
InChIKeyGEYWTRJTSPWUQV-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.82
Rot. Bonds3

About ethyl 4-(furan-2-yl)-1,6-dimethyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate

ethyl 4-(furan-2-yl)-1,6-dimethyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate (PubChem CID 545037) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is ethyl 4-(furan-2-yl)-1,6-dimethyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(furan-2-yl)-1,6-dimethyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate
PubChem CID545037
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Nameethyl 4-(furan-2-yl)-1,6-dimethyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C)C(SC)=NC1c1ccco1
InChIInChI=1S/C14H18N2O3S/c1-5-18-13(17)11-9(2)16(3)14(20-4)15-12(11)10-7-6-8-19-10/h6-8,12H,5H2,1-4H3
InChIKeyGEYWTRJTSPWUQV-UHFFFAOYSA-N
XLogP2.82
TPSA55.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(furan-2-yl)-1,6-dimethyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(furan-2-yl)-1,6-dimethyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate (CID 545037) is ethyl 4-(furan-2-yl)-1,6-dimethyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(furan-2-yl)-1,6-dimethyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(furan-2-yl)-1,6-dimethyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(C)C(SC)=NC1c1ccco1.
What is the InChIKey of ethyl 4-(furan-2-yl)-1,6-dimethyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate?
The InChIKey is GEYWTRJTSPWUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-5-18-13(17)11-9(2)16(3)14(20-4)15-12(11)10-7-6-8-19-10/h6-8,12H,5H2,1-4H3.
What are the key properties of ethyl 4-(furan-2-yl)-1,6-dimethyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate?
ethyl 4-(furan-2-yl)-1,6-dimethyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate has a molecular weight of 294.38 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(furan-2-yl)-1,6-dimethyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 545037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).