4-amino-3-[3-(4-chlorobutyl)-5-methyl-2,4-dioxo-1H-pyrimidin-6-yl]-4-oxobutanoic acid

C13H18ClN3O5 — CID 89193264

IUPAC4-amino-3-[3-(4-chlorobutyl)-5-methyl-2,4-dioxo-1H-pyrimidin-6-yl]-4-oxobutanoic acid
SMILESCc1c(C(CC(=O)O)C(N)=O)[nH]c(=O)n(CCCCCl)c1=O
InChIInChI=1S/C13H18ClN3O5/c1-7-10(8(11(15)20)6-9(18)19)16-13(22)17(12(7)21)5-3-2-4-14/h8H,2-6H2,1H3,(H2,15,20)(H,16,22)(H,18,19)
InChIKeyNEORIDWYGKRHBY-UHFFFAOYSA-N
MW331.76 g/mol
LogP-0.09
Rot. Bonds8

About 4-amino-3-[3-(4-chlorobutyl)-5-methyl-2,4-dioxo-1H-pyrimidin-6-yl]-4-oxobutanoic acid

4-amino-3-[3-(4-chlorobutyl)-5-methyl-2,4-dioxo-1H-pyrimidin-6-yl]-4-oxobutanoic acid (PubChem CID 89193264) has the molecular formula C13H18ClN3O5 and a molecular weight of 331.76 g/mol. Its IUPAC name is 4-amino-3-[3-(4-chlorobutyl)-5-methyl-2,4-dioxo-1H-pyrimidin-6-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-3-[3-(4-chlorobutyl)-5-methyl-2,4-dioxo-1H-pyrimidin-6-yl]-4-oxobutanoic acid
PubChem CID89193264
Molecular FormulaC13H18ClN3O5
Molecular Weight331.76 g/mol
Exact Mass331.09
IUPAC Name4-amino-3-[3-(4-chlorobutyl)-5-methyl-2,4-dioxo-1H-pyrimidin-6-yl]-4-oxobutanoic acid
SMILESCc1c(C(CC(=O)O)C(N)=O)[nH]c(=O)n(CCCCCl)c1=O
InChIInChI=1S/C13H18ClN3O5/c1-7-10(8(11(15)20)6-9(18)19)16-13(22)17(12(7)21)5-3-2-4-14/h8H,2-6H2,1H3,(H2,15,20)(H,16,22)(H,18,19)
InChIKeyNEORIDWYGKRHBY-UHFFFAOYSA-N
XLogP-0.09
TPSA135.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[3-(4-chlorobutyl)-5-methyl-2,4-dioxo-1H-pyrimidin-6-yl]-4-oxobutanoic acid?
The IUPAC name of 4-amino-3-[3-(4-chlorobutyl)-5-methyl-2,4-dioxo-1H-pyrimidin-6-yl]-4-oxobutanoic acid (CID 89193264) is 4-amino-3-[3-(4-chlorobutyl)-5-methyl-2,4-dioxo-1H-pyrimidin-6-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-3-[3-(4-chlorobutyl)-5-methyl-2,4-dioxo-1H-pyrimidin-6-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-3-[3-(4-chlorobutyl)-5-methyl-2,4-dioxo-1H-pyrimidin-6-yl]-4-oxobutanoic acid is Cc1c(C(CC(=O)O)C(N)=O)[nH]c(=O)n(CCCCCl)c1=O.
What is the InChIKey of 4-amino-3-[3-(4-chlorobutyl)-5-methyl-2,4-dioxo-1H-pyrimidin-6-yl]-4-oxobutanoic acid?
The InChIKey is NEORIDWYGKRHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O5/c1-7-10(8(11(15)20)6-9(18)19)16-13(22)17(12(7)21)5-3-2-4-14/h8H,2-6H2,1H3,(H2,15,20)(H,16,22)(H,18,19).
What are the key properties of 4-amino-3-[3-(4-chlorobutyl)-5-methyl-2,4-dioxo-1H-pyrimidin-6-yl]-4-oxobutanoic acid?
4-amino-3-[3-(4-chlorobutyl)-5-methyl-2,4-dioxo-1H-pyrimidin-6-yl]-4-oxobutanoic acid has a molecular weight of 331.76 g/mol, XLogP of -0.09, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[3-(4-chlorobutyl)-5-methyl-2,4-dioxo-1H-pyrimidin-6-yl]-4-oxobutanoic acid is sourced from PubChem (CID 89193264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).