ethyl (4S)-4-(furan-2-yl)-6-[[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H27N4O4+ — CID 11935397

About ethyl (4S)-4-(furan-2-yl)-6-[[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-4-(furan-2-yl)-6-[[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 11935397) has the molecular formula C21H27N4O4+ and a molecular weight of 399.47 g/mol. Its IUPAC name is ethyl (4S)-4-(furan-2-yl)-6-[[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-4-(furan-2-yl)-6-[[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 11935397
• Molecular Formula: C21H27N4O4+
• Molecular Weight: 399.47 g/mol
• Exact Mass: 399.20
• IUPAC Name: ethyl (4S)-4-(furan-2-yl)-6-[[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(C[NH+]2CCC[C@@H]2c2cccn2C)NC(=O)N[C@@H]1c1ccco1
• InChI: InChI=1S/C21H26N4O4/c1-3-28-20(26)18-14(22-21(27)23-19(18)17-9-6-12-29-17)13-25-11-5-8-16(25)15-7-4-10-24(15)2/h4,6-7,9-10,12,16,19H,3,5,8,11,13H2,1-2H3,(H2,22,23,27)/p+1/t16-,19-/m1/s1
• InChIKey: VYOIUOHOZFFRCJ-VQIMIIECSA-O
• XLogP: 1.21
• TPSA: 89.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.47
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(furan-2-yl)-6-[[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl (4S)-4-(furan-2-yl)-6-[[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 11935397) is ethyl (4S)-4-(furan-2-yl)-6-[[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (4S)-4-(furan-2-yl)-6-[[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl (4S)-4-(furan-2-yl)-6-[[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C[NH+]2CCC[C@@H]2c2cccn2C)NC(=O)N[C@@H]1c1ccco1.

What is the InChIKey of ethyl (4S)-4-(furan-2-yl)-6-[[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is VYOIUOHOZFFRCJ-VQIMIIECSA-O. The full InChI is InChI=1S/C21H26N4O4/c1-3-28-20(26)18-14(22-21(27)23-19(18)17-9-6-12-29-17)13-25-11-5-8-16(25)15-7-4-10-24(15)2/h4,6-7,9-10,12,16,19H,3,5,8,11,13H2,1-2H3,(H2,22,23,27)/p+1/t16-,19-/m1/s1.

What are the key properties of ethyl (4S)-4-(furan-2-yl)-6-[[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl (4S)-4-(furan-2-yl)-6-[[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 399.47 g/mol, XLogP of 1.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-4-(furan-2-yl)-6-[[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 11935397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).