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

C21H31N4O5+ — CID 9050009

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

[(4R)-5-ethoxycarbonyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium (PubChem CID 9050009) has the molecular formula C21H31N4O5+ and a molecular weight of 419.50 g/mol. Its IUPAC name is [(4R)-5-ethoxycarbonyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium.

Molecular Properties

• Compound Name: [(4R)-5-ethoxycarbonyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
• PubChem CID: 9050009
• Molecular Formula: C21H31N4O5+
• Molecular Weight: 419.50 g/mol
• Exact Mass: 419.23
• IUPAC Name: [(4R)-5-ethoxycarbonyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
• SMILES: CCOC(=O)C1=C(C[NH+](C)CC(=O)NC(C)C)NC(=O)N[C@@H]1c1ccc(OC)cc1
• InChI: InChI=1S/C21H30N4O5/c1-6-30-20(27)18-16(11-25(4)12-17(26)22-13(2)3)23-21(28)24-19(18)14-7-9-15(29-5)10-8-14/h7-10,13,19H,6,11-12H2,1-5H3,(H,22,26)(H2,23,24,28)/p+1/t19-/m1/s1
• InChIKey: ODYMJDGQESHMDF-LJQANCHMSA-O
• XLogP: -0.09
• TPSA: 110.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.50
LogP ≤ 5	-0.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [(4R)-5-ethoxycarbonyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium (CID 9050009) is [(4R)-5-ethoxycarbonyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium.

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

The canonical SMILES for [(4R)-5-ethoxycarbonyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium is CCOC(=O)C1=C(C[NH+](C)CC(=O)NC(C)C)NC(=O)N[C@@H]1c1ccc(OC)cc1.

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

The InChIKey is ODYMJDGQESHMDF-LJQANCHMSA-O. The full InChI is InChI=1S/C21H30N4O5/c1-6-30-20(27)18-16(11-25(4)12-17(26)22-13(2)3)23-21(28)24-19(18)14-7-9-15(29-5)10-8-14/h7-10,13,19H,6,11-12H2,1-5H3,(H,22,26)(H2,23,24,28)/p+1/t19-/m1/s1.

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

[(4R)-5-ethoxycarbonyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium has a molecular weight of 419.50 g/mol, XLogP of -0.09, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-5-ethoxycarbonyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium is sourced from PubChem (CID 9050009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).