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

C16H26N4O5 — CID 10089485

IUPAC4-[(4-amino-1,3-dibutyl-2,6-dioxopyrimidin-5-yl)amino]-4-oxobutanoic acid
SMILESCCCCn1c(N)c(NC(=O)CCC(=O)O)c(=O)n(CCCC)c1=O
InChIInChI=1S/C16H26N4O5/c1-3-5-9-19-14(17)13(18-11(21)7-8-12(22)23)15(24)20(16(19)25)10-6-4-2/h3-10,17H2,1-2H3,(H,18,21)(H,22,23)
InChIKeyVKASPACXBQLOOR-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.00
Rot. Bonds10

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

4-[(4-amino-1,3-dibutyl-2,6-dioxopyrimidin-5-yl)amino]-4-oxobutanoic acid (PubChem CID 10089485) has the molecular formula C16H26N4O5 and a molecular weight of 354.41 g/mol. Its IUPAC name is 4-[(4-amino-1,3-dibutyl-2,6-dioxopyrimidin-5-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(4-amino-1,3-dibutyl-2,6-dioxopyrimidin-5-yl)amino]-4-oxobutanoic acid
PubChem CID10089485
Molecular FormulaC16H26N4O5
Molecular Weight354.41 g/mol
Exact Mass354.19
IUPAC Name4-[(4-amino-1,3-dibutyl-2,6-dioxopyrimidin-5-yl)amino]-4-oxobutanoic acid
SMILESCCCCn1c(N)c(NC(=O)CCC(=O)O)c(=O)n(CCCC)c1=O
InChIInChI=1S/C16H26N4O5/c1-3-5-9-19-14(17)13(18-11(21)7-8-12(22)23)15(24)20(16(19)25)10-6-4-2/h3-10,17H2,1-2H3,(H,18,21)(H,22,23)
InChIKeyVKASPACXBQLOOR-UHFFFAOYSA-N
XLogP1.00
TPSA136.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-1,3-dibutyl-2,6-dioxopyrimidin-5-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[(4-amino-1,3-dibutyl-2,6-dioxopyrimidin-5-yl)amino]-4-oxobutanoic acid (CID 10089485) is 4-[(4-amino-1,3-dibutyl-2,6-dioxopyrimidin-5-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(4-amino-1,3-dibutyl-2,6-dioxopyrimidin-5-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(4-amino-1,3-dibutyl-2,6-dioxopyrimidin-5-yl)amino]-4-oxobutanoic acid is CCCCn1c(N)c(NC(=O)CCC(=O)O)c(=O)n(CCCC)c1=O.
What is the InChIKey of 4-[(4-amino-1,3-dibutyl-2,6-dioxopyrimidin-5-yl)amino]-4-oxobutanoic acid?
The InChIKey is VKASPACXBQLOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O5/c1-3-5-9-19-14(17)13(18-11(21)7-8-12(22)23)15(24)20(16(19)25)10-6-4-2/h3-10,17H2,1-2H3,(H,18,21)(H,22,23).
What are the key properties of 4-[(4-amino-1,3-dibutyl-2,6-dioxopyrimidin-5-yl)amino]-4-oxobutanoic acid?
4-[(4-amino-1,3-dibutyl-2,6-dioxopyrimidin-5-yl)amino]-4-oxobutanoic acid has a molecular weight of 354.41 g/mol, XLogP of 1.00, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-1,3-dibutyl-2,6-dioxopyrimidin-5-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 10089485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).