ethyl 6-methyl-2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate

C18H21N3O4S — CID 17420451

IUPACethyl 6-methyl-2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)oc2nc(CN(C)Cc3sccc3C)[nH]c(=O)c12
InChIInChI=1S/C18H21N3O4S/c1-5-24-18(23)14-11(3)25-17-15(14)16(22)19-13(20-17)9-21(4)8-12-10(2)6-7-26-12/h6-7H,5,8-9H2,1-4H3,(H,19,20,22)
InChIKeyHCXDKJMBADQDHA-UHFFFAOYSA-N
MW375.45 g/mol
LogP3.00
Rot. Bonds6

About ethyl 6-methyl-2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate

ethyl 6-methyl-2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 17420451) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is ethyl 6-methyl-2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate
PubChem CID17420451
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Nameethyl 6-methyl-2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)oc2nc(CN(C)Cc3sccc3C)[nH]c(=O)c12
InChIInChI=1S/C18H21N3O4S/c1-5-24-18(23)14-11(3)25-17-15(14)16(22)19-13(20-17)9-21(4)8-12-10(2)6-7-26-12/h6-7H,5,8-9H2,1-4H3,(H,19,20,22)
InChIKeyHCXDKJMBADQDHA-UHFFFAOYSA-N
XLogP3.00
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-methyl-2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate (CID 17420451) is ethyl 6-methyl-2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-methyl-2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-methyl-2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1c(C)oc2nc(CN(C)Cc3sccc3C)[nH]c(=O)c12.
What is the InChIKey of ethyl 6-methyl-2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is HCXDKJMBADQDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-5-24-18(23)14-11(3)25-17-15(14)16(22)19-13(20-17)9-21(4)8-12-10(2)6-7-26-12/h6-7H,5,8-9H2,1-4H3,(H,19,20,22).
What are the key properties of ethyl 6-methyl-2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate?
ethyl 6-methyl-2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 375.45 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 17420451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).