[(4S)-5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium

C18H27N4O5+ — CID 8683513

About [(4S)-5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium

[(4S)-5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium (PubChem CID 8683513) has the molecular formula C18H27N4O5+ and a molecular weight of 379.44 g/mol. Its IUPAC name is [(4S)-5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium.

Molecular Properties

• Compound Name: [(4S)-5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium
• PubChem CID: 8683513
• Molecular Formula: C18H27N4O5+
• Molecular Weight: 379.44 g/mol
• Exact Mass: 379.20
• IUPAC Name: [(4S)-5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium
• SMILES: CCNC(=O)C[NH+](CC)CC1=C(C(=O)OCC)[C@@H](c2ccco2)NC(=O)N1
• InChI: InChI=1S/C18H26N4O5/c1-4-19-14(23)11-22(5-2)10-12-15(17(24)26-6-3)16(21-18(25)20-12)13-8-7-9-27-13/h7-9,16H,4-6,10-11H2,1-3H3,(H,19,23)(H2,20,21,25)/p+1/t16-/m1/s1
• InChIKey: ZNQGBYXRWPIDBT-MRXNPFEDSA-O
• XLogP: -0.51
• TPSA: 114.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.44
LogP ≤ 5	-0.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [(4S)-5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium (CID 8683513) is [(4S)-5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium.

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

The canonical SMILES for [(4S)-5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium is CCNC(=O)C[NH+](CC)CC1=C(C(=O)OCC)[C@@H](c2ccco2)NC(=O)N1.

What is the InChIKey of [(4S)-5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium?

The InChIKey is ZNQGBYXRWPIDBT-MRXNPFEDSA-O. The full InChI is InChI=1S/C18H26N4O5/c1-4-19-14(23)11-22(5-2)10-12-15(17(24)26-6-3)16(21-18(25)20-12)13-8-7-9-27-13/h7-9,16H,4-6,10-11H2,1-3H3,(H,19,23)(H2,20,21,25)/p+1/t16-/m1/s1.

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

[(4S)-5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium has a molecular weight of 379.44 g/mol, XLogP of -0.51, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium is sourced from PubChem (CID 8683513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).