5-(1-butyl-6-chloro-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-3-yl)pentanoic acid

C15H20ClN3O4 — CID 58478134

IUPAC5-(1-butyl-6-chloro-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-3-yl)pentanoic acid
SMILESCCCCn1c2c(c(=O)n(CCCCC(=O)O)c1=O)CC(Cl)=N2
InChIInChI=1S/C15H20ClN3O4/c1-2-3-7-18-13-10(9-11(16)17-13)14(22)19(15(18)23)8-5-4-6-12(20)21/h2-9H2,1H3,(H,20,21)
InChIKeyPEELGKYDFXFQPA-UHFFFAOYSA-N
MW341.80 g/mol
LogP1.89
Rot. Bonds8

About 5-(1-butyl-6-chloro-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-3-yl)pentanoic acid

5-(1-butyl-6-chloro-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-3-yl)pentanoic acid (PubChem CID 58478134) has the molecular formula C15H20ClN3O4 and a molecular weight of 341.80 g/mol. Its IUPAC name is 5-(1-butyl-6-chloro-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-3-yl)pentanoic acid.

Molecular Properties

Compound Name5-(1-butyl-6-chloro-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-3-yl)pentanoic acid
PubChem CID58478134
Molecular FormulaC15H20ClN3O4
Molecular Weight341.80 g/mol
Exact Mass341.11
IUPAC Name5-(1-butyl-6-chloro-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-3-yl)pentanoic acid
SMILESCCCCn1c2c(c(=O)n(CCCCC(=O)O)c1=O)CC(Cl)=N2
InChIInChI=1S/C15H20ClN3O4/c1-2-3-7-18-13-10(9-11(16)17-13)14(22)19(15(18)23)8-5-4-6-12(20)21/h2-9H2,1H3,(H,20,21)
InChIKeyPEELGKYDFXFQPA-UHFFFAOYSA-N
XLogP1.89
TPSA93.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-(1-butyl-6-chloro-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-3-yl)pentanoic acid with MolForge

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Related Compounds

1-butyl-6-chloro-3-[4-(2,5-dioxo-3-phenylpyrrolidin-1-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478327
3-[4-(3-benzyl-1,2,4-oxadiazol-5-yl)butyl]-1-butyl-6-chloro-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478066
6-chloro-3-propyl-1-(2,2,2-trifluoroethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 159517885
1-butyl-6-chloro-3-[4-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478185
1-butyl-6-chloro-3-[4-[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478222
1-butyl-6-chloro-3-[3-[5-[(2,6-difluorophenyl)methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478176
6-chloro-1-pentyl-3-[4-(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478090
6-chloro-3-[3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]propyl]-1-pentyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478057
1-butyl-6-chloro-3-[3-[3-[(2,4,6-trifluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478047
3-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]-6-chloro-1-propyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478159
6-chloro-3-[3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]propyl]-1-pentyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478354
1-butyl-6-chloro-3-[3-[5-[(3-fluorophenyl)methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478279

Frequently Asked Questions

What is the IUPAC name of 5-(1-butyl-6-chloro-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-3-yl)pentanoic acid?
The IUPAC name of 5-(1-butyl-6-chloro-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-3-yl)pentanoic acid (CID 58478134) is 5-(1-butyl-6-chloro-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-3-yl)pentanoic acid.
What is the SMILES notation for 5-(1-butyl-6-chloro-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-3-yl)pentanoic acid?
The canonical SMILES for 5-(1-butyl-6-chloro-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-3-yl)pentanoic acid is CCCCn1c2c(c(=O)n(CCCCC(=O)O)c1=O)CC(Cl)=N2.
What is the InChIKey of 5-(1-butyl-6-chloro-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-3-yl)pentanoic acid?
The InChIKey is PEELGKYDFXFQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O4/c1-2-3-7-18-13-10(9-11(16)17-13)14(22)19(15(18)23)8-5-4-6-12(20)21/h2-9H2,1H3,(H,20,21).
What are the key properties of 5-(1-butyl-6-chloro-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-3-yl)pentanoic acid?
5-(1-butyl-6-chloro-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-3-yl)pentanoic acid has a molecular weight of 341.80 g/mol, XLogP of 1.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-butyl-6-chloro-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-3-yl)pentanoic acid is sourced from PubChem (CID 58478134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).