[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-[(1R)-1-naphthalen-1-ylethyl]azanium

C22H28N3O3+ — CID 9396641

About [(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-[(1R)-1-naphthalen-1-ylethyl]azanium

[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-[(1R)-1-naphthalen-1-ylethyl]azanium (PubChem CID 9396641) has the molecular formula C22H28N3O3+ and a molecular weight of 382.48 g/mol. Its IUPAC name is [(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-[(1R)-1-naphthalen-1-ylethyl]azanium.

Molecular Properties

• Compound Name: [(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-[(1R)-1-naphthalen-1-ylethyl]azanium
• PubChem CID: 9396641
• Molecular Formula: C22H28N3O3+
• Molecular Weight: 382.48 g/mol
• Exact Mass: 382.21
• IUPAC Name: [(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-[(1R)-1-naphthalen-1-ylethyl]azanium
• SMILES: CCOC(=O)C1=C(C[NH2+][C@H](C)c2cccc3ccccc23)NC(=O)N[C@@H]1CC
• InChI: InChI=1S/C22H27N3O3/c1-4-18-20(21(26)28-5-2)19(25-22(27)24-18)13-23-14(3)16-12-8-10-15-9-6-7-11-17(15)16/h6-12,14,18,23H,4-5,13H2,1-3H3,(H2,24,25,27)/p+1/t14-,18-/m1/s1
• InChIKey: OWHGBBZGACWNCB-RDTXWAMCSA-O
• XLogP: 2.37
• TPSA: 84.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.48
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-[(1R)-1-naphthalen-1-ylethyl]azanium?

The IUPAC name of [(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-[(1R)-1-naphthalen-1-ylethyl]azanium (CID 9396641) is [(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-[(1R)-1-naphthalen-1-ylethyl]azanium.

What is the SMILES notation for [(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-[(1R)-1-naphthalen-1-ylethyl]azanium?

The canonical SMILES for [(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-[(1R)-1-naphthalen-1-ylethyl]azanium is CCOC(=O)C1=C(C[NH2+][C@H](C)c2cccc3ccccc23)NC(=O)N[C@@H]1CC.

What is the InChIKey of [(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-[(1R)-1-naphthalen-1-ylethyl]azanium?

The InChIKey is OWHGBBZGACWNCB-RDTXWAMCSA-O. The full InChI is InChI=1S/C22H27N3O3/c1-4-18-20(21(26)28-5-2)19(25-22(27)24-18)13-23-14(3)16-12-8-10-15-9-6-7-11-17(15)16/h6-12,14,18,23H,4-5,13H2,1-3H3,(H2,24,25,27)/p+1/t14-,18-/m1/s1.

What are the key properties of [(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-[(1R)-1-naphthalen-1-ylethyl]azanium?

[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-[(1R)-1-naphthalen-1-ylethyl]azanium has a molecular weight of 382.48 g/mol, XLogP of 2.37, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-[(1R)-1-naphthalen-1-ylethyl]azanium is sourced from PubChem (CID 9396641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).