[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 4-methylbenzoate

C23H32N4O5 — CID 4853647

IUPAC[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 4-methylbenzoate
SMILESCCCCCN(C(=O)COC(=O)c1ccc(C)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C23H32N4O5/c1-4-6-8-14-26(18(28)15-32-22(30)17-11-9-16(3)10-12-17)19-20(24)27(13-7-5-2)23(31)25-21(19)29/h9-12H,4-8,13-15,24H2,1-3H3,(H,25,29,31)
InChIKeyJMUMTIQFZQCELG-UHFFFAOYSA-N
MW444.53 g/mol
LogP2.61
Rot. Bonds11

About [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 4-methylbenzoate

[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 4-methylbenzoate (PubChem CID 4853647) has the molecular formula C23H32N4O5 and a molecular weight of 444.53 g/mol. Its IUPAC name is [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 4-methylbenzoate
PubChem CID4853647
Molecular FormulaC23H32N4O5
Molecular Weight444.53 g/mol
Exact Mass444.24
IUPAC Name[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 4-methylbenzoate
SMILESCCCCCN(C(=O)COC(=O)c1ccc(C)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C23H32N4O5/c1-4-6-8-14-26(18(28)15-32-22(30)17-11-9-16(3)10-12-17)19-20(24)27(13-7-5-2)23(31)25-21(19)29/h9-12H,4-8,13-15,24H2,1-3H3,(H,25,29,31)
InChIKeyJMUMTIQFZQCELG-UHFFFAOYSA-N
XLogP2.61
TPSA127.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 4-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 4-methylbenzoate?
The IUPAC name of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 4-methylbenzoate (CID 4853647) is [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 4-methylbenzoate.
What is the SMILES notation for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 4-methylbenzoate?
The canonical SMILES for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 4-methylbenzoate is CCCCCN(C(=O)COC(=O)c1ccc(C)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O.
What is the InChIKey of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 4-methylbenzoate?
The InChIKey is JMUMTIQFZQCELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O5/c1-4-6-8-14-26(18(28)15-32-22(30)17-11-9-16(3)10-12-17)19-20(24)27(13-7-5-2)23(31)25-21(19)29/h9-12H,4-8,13-15,24H2,1-3H3,(H,25,29,31).
What are the key properties of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 4-methylbenzoate?
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 4-methylbenzoate has a molecular weight of 444.53 g/mol, XLogP of 2.61, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 4-methylbenzoate is sourced from PubChem (CID 4853647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).