1-(4-chlorobutyl)-5-(2,4-dimethyl-1,3-oxazol-5-yl)pyrimidine-2,4-dione

C13H16ClN3O3 — CID 58994187

IUPAC1-(4-chlorobutyl)-5-(2,4-dimethyl-1,3-oxazol-5-yl)pyrimidine-2,4-dione
SMILESCc1nc(C)c(-c2cn(CCCCCl)c(=O)[nH]c2=O)o1
InChIInChI=1S/C13H16ClN3O3/c1-8-11(20-9(2)15-8)10-7-17(6-4-3-5-14)13(19)16-12(10)18/h7H,3-6H2,1-2H3,(H,16,18,19)
InChIKeyJYMBAFAYTPMANZ-UHFFFAOYSA-N
MW297.74 g/mol
LogP1.83
Rot. Bonds5

About 1-(4-chlorobutyl)-5-(2,4-dimethyl-1,3-oxazol-5-yl)pyrimidine-2,4-dione

1-(4-chlorobutyl)-5-(2,4-dimethyl-1,3-oxazol-5-yl)pyrimidine-2,4-dione (PubChem CID 58994187) has the molecular formula C13H16ClN3O3 and a molecular weight of 297.74 g/mol. Its IUPAC name is 1-(4-chlorobutyl)-5-(2,4-dimethyl-1,3-oxazol-5-yl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(4-chlorobutyl)-5-(2,4-dimethyl-1,3-oxazol-5-yl)pyrimidine-2,4-dione
PubChem CID58994187
Molecular FormulaC13H16ClN3O3
Molecular Weight297.74 g/mol
Exact Mass297.09
IUPAC Name1-(4-chlorobutyl)-5-(2,4-dimethyl-1,3-oxazol-5-yl)pyrimidine-2,4-dione
SMILESCc1nc(C)c(-c2cn(CCCCCl)c(=O)[nH]c2=O)o1
InChIInChI=1S/C13H16ClN3O3/c1-8-11(20-9(2)15-8)10-7-17(6-4-3-5-14)13(19)16-12(10)18/h7H,3-6H2,1-2H3,(H,16,18,19)
InChIKeyJYMBAFAYTPMANZ-UHFFFAOYSA-N
XLogP1.83
TPSA80.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 51.83
H-Bond Donors ≤ 51
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 1-(4-chlorobutyl)-5-(2,4-dimethyl-1,3-oxazol-5-yl)pyrimidine-2,4-dione?
The IUPAC name of 1-(4-chlorobutyl)-5-(2,4-dimethyl-1,3-oxazol-5-yl)pyrimidine-2,4-dione (CID 58994187) is 1-(4-chlorobutyl)-5-(2,4-dimethyl-1,3-oxazol-5-yl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-(4-chlorobutyl)-5-(2,4-dimethyl-1,3-oxazol-5-yl)pyrimidine-2,4-dione?
The canonical SMILES for 1-(4-chlorobutyl)-5-(2,4-dimethyl-1,3-oxazol-5-yl)pyrimidine-2,4-dione is Cc1nc(C)c(-c2cn(CCCCCl)c(=O)[nH]c2=O)o1.
What is the InChIKey of 1-(4-chlorobutyl)-5-(2,4-dimethyl-1,3-oxazol-5-yl)pyrimidine-2,4-dione?
The InChIKey is JYMBAFAYTPMANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3/c1-8-11(20-9(2)15-8)10-7-17(6-4-3-5-14)13(19)16-12(10)18/h7H,3-6H2,1-2H3,(H,16,18,19).
What are the key properties of 1-(4-chlorobutyl)-5-(2,4-dimethyl-1,3-oxazol-5-yl)pyrimidine-2,4-dione?
1-(4-chlorobutyl)-5-(2,4-dimethyl-1,3-oxazol-5-yl)pyrimidine-2,4-dione has a molecular weight of 297.74 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobutyl)-5-(2,4-dimethyl-1,3-oxazol-5-yl)pyrimidine-2,4-dione is sourced from PubChem (CID 58994187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).