ethyl (4R)-6-[(4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carbonyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H20N4O6 — CID 40938325

About ethyl (4R)-6-[(4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carbonyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R)-6-[(4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carbonyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 40938325) has the molecular formula C20H20N4O6 and a molecular weight of 412.40 g/mol. Its IUPAC name is ethyl (4R)-6-[(4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carbonyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4R)-6-[(4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carbonyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 40938325
• Molecular Formula: C20H20N4O6
• Molecular Weight: 412.40 g/mol
• Exact Mass: 412.14
• IUPAC Name: ethyl (4R)-6-[(4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carbonyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(COC(=O)c2c(C)oc(-n3cccc3)c2C#N)NC(=O)N[C@@H]1C
• InChI: InChI=1S/C20H20N4O6/c1-4-28-18(25)15-11(2)22-20(27)23-14(15)10-29-19(26)16-12(3)30-17(13(16)9-21)24-7-5-6-8-24/h5-8,11H,4,10H2,1-3H3,(H2,22,23,27)/t11-/m1/s1
• InChIKey: MZMAXFDWQDTOGD-LLVKDONJSA-N
• XLogP: 1.93
• TPSA: 135.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.40
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_F(5)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-[(4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carbonyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl (4R)-6-[(4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carbonyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 40938325) is ethyl (4R)-6-[(4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carbonyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (4R)-6-[(4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carbonyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl (4R)-6-[(4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carbonyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)c2c(C)oc(-n3cccc3)c2C#N)NC(=O)N[C@@H]1C.

What is the InChIKey of ethyl (4R)-6-[(4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carbonyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is MZMAXFDWQDTOGD-LLVKDONJSA-N. The full InChI is InChI=1S/C20H20N4O6/c1-4-28-18(25)15-11(2)22-20(27)23-14(15)10-29-19(26)16-12(3)30-17(13(16)9-21)24-7-5-6-8-24/h5-8,11H,4,10H2,1-3H3,(H2,22,23,27)/t11-/m1/s1.

What are the key properties of ethyl (4R)-6-[(4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carbonyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl (4R)-6-[(4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carbonyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 412.40 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R)-6-[(4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carbonyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 40938325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).