methyl 6-[(4-amino-1,3-dibutyl-2,6-dioxopyrimidin-5-yl)amino]-6-oxohexanoate

C19H32N4O5 — CID 10046302

IUPACmethyl 6-[(4-amino-1,3-dibutyl-2,6-dioxopyrimidin-5-yl)amino]-6-oxohexanoate
SMILESCCCCn1c(N)c(NC(=O)CCCCC(=O)OC)c(=O)n(CCCC)c1=O
InChIInChI=1S/C19H32N4O5/c1-4-6-12-22-17(20)16(18(26)23(19(22)27)13-7-5-2)21-14(24)10-8-9-11-15(25)28-3/h4-13,20H2,1-3H3,(H,21,24)
InChIKeyIAWFSRGXBJLYRG-UHFFFAOYSA-N
MW396.49 g/mol
LogP1.86
Rot. Bonds12

About methyl 6-[(4-amino-1,3-dibutyl-2,6-dioxopyrimidin-5-yl)amino]-6-oxohexanoate

methyl 6-[(4-amino-1,3-dibutyl-2,6-dioxopyrimidin-5-yl)amino]-6-oxohexanoate (PubChem CID 10046302) has the molecular formula C19H32N4O5 and a molecular weight of 396.49 g/mol. Its IUPAC name is methyl 6-[(4-amino-1,3-dibutyl-2,6-dioxopyrimidin-5-yl)amino]-6-oxohexanoate.

Molecular Properties

Compound Namemethyl 6-[(4-amino-1,3-dibutyl-2,6-dioxopyrimidin-5-yl)amino]-6-oxohexanoate
PubChem CID10046302
Molecular FormulaC19H32N4O5
Molecular Weight396.49 g/mol
Exact Mass396.24
IUPAC Namemethyl 6-[(4-amino-1,3-dibutyl-2,6-dioxopyrimidin-5-yl)amino]-6-oxohexanoate
SMILESCCCCn1c(N)c(NC(=O)CCCCC(=O)OC)c(=O)n(CCCC)c1=O
InChIInChI=1S/C19H32N4O5/c1-4-6-12-22-17(20)16(18(26)23(19(22)27)13-7-5-2)21-14(24)10-8-9-11-15(25)28-3/h4-13,20H2,1-3H3,(H,21,24)
InChIKeyIAWFSRGXBJLYRG-UHFFFAOYSA-N
XLogP1.86
TPSA125.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 6-[(4-amino-1,3-dibutyl-2,6-dioxopyrimidin-5-yl)amino]-6-oxohexanoate 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 methyl 6-[(4-amino-1,3-dibutyl-2,6-dioxopyrimidin-5-yl)amino]-6-oxohexanoate?
The IUPAC name of methyl 6-[(4-amino-1,3-dibutyl-2,6-dioxopyrimidin-5-yl)amino]-6-oxohexanoate (CID 10046302) is methyl 6-[(4-amino-1,3-dibutyl-2,6-dioxopyrimidin-5-yl)amino]-6-oxohexanoate.
What is the SMILES notation for methyl 6-[(4-amino-1,3-dibutyl-2,6-dioxopyrimidin-5-yl)amino]-6-oxohexanoate?
The canonical SMILES for methyl 6-[(4-amino-1,3-dibutyl-2,6-dioxopyrimidin-5-yl)amino]-6-oxohexanoate is CCCCn1c(N)c(NC(=O)CCCCC(=O)OC)c(=O)n(CCCC)c1=O.
What is the InChIKey of methyl 6-[(4-amino-1,3-dibutyl-2,6-dioxopyrimidin-5-yl)amino]-6-oxohexanoate?
The InChIKey is IAWFSRGXBJLYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O5/c1-4-6-12-22-17(20)16(18(26)23(19(22)27)13-7-5-2)21-14(24)10-8-9-11-15(25)28-3/h4-13,20H2,1-3H3,(H,21,24).
What are the key properties of methyl 6-[(4-amino-1,3-dibutyl-2,6-dioxopyrimidin-5-yl)amino]-6-oxohexanoate?
methyl 6-[(4-amino-1,3-dibutyl-2,6-dioxopyrimidin-5-yl)amino]-6-oxohexanoate has a molecular weight of 396.49 g/mol, XLogP of 1.86, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(4-amino-1,3-dibutyl-2,6-dioxopyrimidin-5-yl)amino]-6-oxohexanoate is sourced from PubChem (CID 10046302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).