ethyl 4-amino-2-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]oxymethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate

C21H17ClN4O5S — CID 37160400

IUPACethyl 4-amino-2-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]oxymethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)oc2nc(COC(=O)c3csc(-c4cccc(Cl)c4)n3)nc(N)c12
InChIInChI=1S/C21H17ClN4O5S/c1-3-29-21(28)15-10(2)31-18-16(15)17(23)25-14(26-18)8-30-20(27)13-9-32-19(24-13)11-5-4-6-12(22)7-11/h4-7,9H,3,8H2,1-2H3,(H2,23,25,26)
InChIKeyOOHPCDHVLHFRMS-UHFFFAOYSA-N
MW472.91 g/mol
LogP4.42
Rot. Bonds6

About ethyl 4-amino-2-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]oxymethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate

ethyl 4-amino-2-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]oxymethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate (PubChem CID 37160400) has the molecular formula C21H17ClN4O5S and a molecular weight of 472.91 g/mol. Its IUPAC name is ethyl 4-amino-2-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]oxymethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]oxymethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
PubChem CID37160400
Molecular FormulaC21H17ClN4O5S
Molecular Weight472.91 g/mol
Exact Mass472.06
IUPAC Nameethyl 4-amino-2-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]oxymethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)oc2nc(COC(=O)c3csc(-c4cccc(Cl)c4)n3)nc(N)c12
InChIInChI=1S/C21H17ClN4O5S/c1-3-29-21(28)15-10(2)31-18-16(15)17(23)25-14(26-18)8-30-20(27)13-9-32-19(24-13)11-5-4-6-12(22)7-11/h4-7,9H,3,8H2,1-2H3,(H2,23,25,26)
InChIKeyOOHPCDHVLHFRMS-UHFFFAOYSA-N
XLogP4.42
TPSA130.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.91
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]oxymethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]oxymethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate (CID 37160400) is ethyl 4-amino-2-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]oxymethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]oxymethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]oxymethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1c(C)oc2nc(COC(=O)c3csc(-c4cccc(Cl)c4)n3)nc(N)c12.
What is the InChIKey of ethyl 4-amino-2-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]oxymethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is OOHPCDHVLHFRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O5S/c1-3-29-21(28)15-10(2)31-18-16(15)17(23)25-14(26-18)8-30-20(27)13-9-32-19(24-13)11-5-4-6-12(22)7-11/h4-7,9H,3,8H2,1-2H3,(H2,23,25,26).
What are the key properties of ethyl 4-amino-2-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]oxymethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate?
ethyl 4-amino-2-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]oxymethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 472.91 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]oxymethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 37160400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).