ethyl 4-amino-6-methyl-2-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoyloxymethyl]furo[2,3-d]pyrimidine-5-carboxylate

C21H20N4O7 — CID 42020847

About ethyl 4-amino-6-methyl-2-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoyloxymethyl]furo[2,3-d]pyrimidine-5-carboxylate

ethyl 4-amino-6-methyl-2-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoyloxymethyl]furo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 42020847) has the molecular formula C21H20N4O7 and a molecular weight of 440.41 g/mol. Its IUPAC name is ethyl 4-amino-6-methyl-2-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoyloxymethyl]furo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-amino-6-methyl-2-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoyloxymethyl]furo[2,3-d]pyrimidine-5-carboxylate
• PubChem CID: 42020847
• Molecular Formula: C21H20N4O7
• Molecular Weight: 440.41 g/mol
• Exact Mass: 440.13
• IUPAC Name: ethyl 4-amino-6-methyl-2-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoyloxymethyl]furo[2,3-d]pyrimidine-5-carboxylate
• SMILES: CCOC(=O)c1c(C)oc2nc(COC(=O)CCn3c(=O)oc4ccccc43)nc(N)c12
• InChI: InChI=1S/C21H20N4O7/c1-3-29-20(27)16-11(2)31-19-17(16)18(22)23-14(24-19)10-30-15(26)8-9-25-12-6-4-5-7-13(12)32-21(25)28/h4-7H,3,8-10H2,1-2H3,(H2,22,23,24)
• InChIKey: QNKIVQZFRHDNSJ-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 152.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.41
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-6-methyl-2-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoyloxymethyl]furo[2,3-d]pyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-amino-6-methyl-2-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoyloxymethyl]furo[2,3-d]pyrimidine-5-carboxylate (CID 42020847) is ethyl 4-amino-6-methyl-2-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoyloxymethyl]furo[2,3-d]pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 4-amino-6-methyl-2-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoyloxymethyl]furo[2,3-d]pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 4-amino-6-methyl-2-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoyloxymethyl]furo[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1c(C)oc2nc(COC(=O)CCn3c(=O)oc4ccccc43)nc(N)c12.

What is the InChIKey of ethyl 4-amino-6-methyl-2-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoyloxymethyl]furo[2,3-d]pyrimidine-5-carboxylate?

The InChIKey is QNKIVQZFRHDNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O7/c1-3-29-20(27)16-11(2)31-19-17(16)18(22)23-14(24-19)10-30-15(26)8-9-25-12-6-4-5-7-13(12)32-21(25)28/h4-7H,3,8-10H2,1-2H3,(H2,22,23,24).

What are the key properties of ethyl 4-amino-6-methyl-2-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoyloxymethyl]furo[2,3-d]pyrimidine-5-carboxylate?

ethyl 4-amino-6-methyl-2-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoyloxymethyl]furo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 440.41 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-amino-6-methyl-2-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoyloxymethyl]furo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 42020847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).