ethyl (3S)-3-[[(4R)-4-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3,4-dihydro-2H-chromene-6-carbonyl]amino]-2-methyl-3H-1-benzofuran-2-carboxylate

C30H36N4O6 — CID 163222320

About ethyl (3S)-3-[[(4R)-4-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3,4-dihydro-2H-chromene-6-carbonyl]amino]-2-methyl-3H-1-benzofuran-2-carboxylate

ethyl (3S)-3-[[(4R)-4-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3,4-dihydro-2H-chromene-6-carbonyl]amino]-2-methyl-3H-1-benzofuran-2-carboxylate (PubChem CID 163222320) has the molecular formula C30H36N4O6 and a molecular weight of 548.64 g/mol. Its IUPAC name is ethyl (3S)-3-[[(4R)-4-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3,4-dihydro-2H-chromene-6-carbonyl]amino]-2-methyl-3H-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S)-3-[[(4R)-4-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3,4-dihydro-2H-chromene-6-carbonyl]amino]-2-methyl-3H-1-benzofuran-2-carboxylate
• PubChem CID: 163222320
• Molecular Formula: C30H36N4O6
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.26
• IUPAC Name: ethyl (3S)-3-[[(4R)-4-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3,4-dihydro-2H-chromene-6-carbonyl]amino]-2-methyl-3H-1-benzofuran-2-carboxylate
• SMILES: CCOC(=O)C1(C)Oc2ccccc2[C@@H]1NC(=O)c1ccc2c(c1)[C@H](N1C(=O)CC(CC)(CC)N=C1N)CCO2
• InChI: InChI=1S/C30H36N4O6/c1-5-30(6-2)17-24(35)34(28(31)33-30)21-14-15-39-22-13-12-18(16-20(21)22)26(36)32-25-19-10-8-9-11-23(19)40-29(25,4)27(37)38-7-3/h8-13,16,21,25H,5-7,14-15,17H2,1-4H3,(H2,31,33)(H,32,36)/t21-,25+,29?/m1/s1
• InChIKey: JKLGVGHKEKXPGG-VXXLGVEMSA-N
• XLogP: 3.80
• TPSA: 132.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[(4R)-4-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3,4-dihydro-2H-chromene-6-carbonyl]amino]-2-methyl-3H-1-benzofuran-2-carboxylate?

The IUPAC name of ethyl (3S)-3-[[(4R)-4-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3,4-dihydro-2H-chromene-6-carbonyl]amino]-2-methyl-3H-1-benzofuran-2-carboxylate (CID 163222320) is ethyl (3S)-3-[[(4R)-4-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3,4-dihydro-2H-chromene-6-carbonyl]amino]-2-methyl-3H-1-benzofuran-2-carboxylate.

What is the SMILES notation for ethyl (3S)-3-[[(4R)-4-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3,4-dihydro-2H-chromene-6-carbonyl]amino]-2-methyl-3H-1-benzofuran-2-carboxylate?

The canonical SMILES for ethyl (3S)-3-[[(4R)-4-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3,4-dihydro-2H-chromene-6-carbonyl]amino]-2-methyl-3H-1-benzofuran-2-carboxylate is CCOC(=O)C1(C)Oc2ccccc2[C@@H]1NC(=O)c1ccc2c(c1)[C@H](N1C(=O)CC(CC)(CC)N=C1N)CCO2.

What is the InChIKey of ethyl (3S)-3-[[(4R)-4-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3,4-dihydro-2H-chromene-6-carbonyl]amino]-2-methyl-3H-1-benzofuran-2-carboxylate?

The InChIKey is JKLGVGHKEKXPGG-VXXLGVEMSA-N. The full InChI is InChI=1S/C30H36N4O6/c1-5-30(6-2)17-24(35)34(28(31)33-30)21-14-15-39-22-13-12-18(16-20(21)22)26(36)32-25-19-10-8-9-11-23(19)40-29(25,4)27(37)38-7-3/h8-13,16,21,25H,5-7,14-15,17H2,1-4H3,(H2,31,33)(H,32,36)/t21-,25+,29?/m1/s1.

What are the key properties of ethyl (3S)-3-[[(4R)-4-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3,4-dihydro-2H-chromene-6-carbonyl]amino]-2-methyl-3H-1-benzofuran-2-carboxylate?

ethyl (3S)-3-[[(4R)-4-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3,4-dihydro-2H-chromene-6-carbonyl]amino]-2-methyl-3H-1-benzofuran-2-carboxylate has a molecular weight of 548.64 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-3-[[(4R)-4-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3,4-dihydro-2H-chromene-6-carbonyl]amino]-2-methyl-3H-1-benzofuran-2-carboxylate is sourced from PubChem (CID 163222320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).