ethyl 6-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H34N6O5 — CID 55591768

About ethyl 6-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 55591768) has the molecular formula C21H34N6O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is ethyl 6-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 55591768
• Molecular Formula: C21H34N6O5
• Molecular Weight: 450.54 g/mol
• Exact Mass: 450.26
• IUPAC Name: ethyl 6-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCCCn1c(N)c(N(CC2=C(C(=O)OCC)C(C)NC(=O)N2)CC(C)C)c(=O)[nH]c1=O
• InChI: InChI=1S/C21H34N6O5/c1-6-8-9-27-17(22)16(18(28)25-21(27)31)26(10-12(3)4)11-14-15(19(29)32-7-2)13(5)23-20(30)24-14/h12-13H,6-11,22H2,1-5H3,(H2,23,24,30)(H,25,28,31)
• InChIKey: XLQVHLAVDICYEH-UHFFFAOYSA-N
• XLogP: 0.90
• TPSA: 151.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.54
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl 6-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 55591768) is ethyl 6-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 6-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 6-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCn1c(N)c(N(CC2=C(C(=O)OCC)C(C)NC(=O)N2)CC(C)C)c(=O)[nH]c1=O.

What is the InChIKey of ethyl 6-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is XLQVHLAVDICYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6O5/c1-6-8-9-27-17(22)16(18(28)25-21(27)31)26(10-12(3)4)11-14-15(19(29)32-7-2)13(5)23-20(30)24-14/h12-13H,6-11,22H2,1-5H3,(H2,23,24,30)(H,25,28,31).

What are the key properties of ethyl 6-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl 6-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 450.54 g/mol, XLogP of 0.90, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 55591768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).