1-butyl-6-chloro-3-[4-[5-(4-chlorophenyl)tetrazol-2-yl]butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione

C21H23Cl2N7O2 — CID 58478303

IUPAC1-butyl-6-chloro-3-[4-[5-(4-chlorophenyl)tetrazol-2-yl]butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCCCCn1c2c(c(=O)n(CCCCn3nnc(-c4ccc(Cl)cc4)n3)c1=O)CC(Cl)=N2
InChIInChI=1S/C21H23Cl2N7O2/c1-2-3-10-28-19-16(13-17(23)24-19)20(31)29(21(28)32)11-4-5-12-30-26-18(25-27-30)14-6-8-15(22)9-7-14/h6-9H,2-5,10-13H2,1H3
InChIKeyOEZWBWLJOWMYLD-UHFFFAOYSA-N
MW476.37 g/mol
LogP3.42
Rot. Bonds9

About 1-butyl-6-chloro-3-[4-[5-(4-chlorophenyl)tetrazol-2-yl]butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione

1-butyl-6-chloro-3-[4-[5-(4-chlorophenyl)tetrazol-2-yl]butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 58478303) has the molecular formula C21H23Cl2N7O2 and a molecular weight of 476.37 g/mol. Its IUPAC name is 1-butyl-6-chloro-3-[4-[5-(4-chlorophenyl)tetrazol-2-yl]butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-butyl-6-chloro-3-[4-[5-(4-chlorophenyl)tetrazol-2-yl]butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
PubChem CID58478303
Molecular FormulaC21H23Cl2N7O2
Molecular Weight476.37 g/mol
Exact Mass475.13
IUPAC Name1-butyl-6-chloro-3-[4-[5-(4-chlorophenyl)tetrazol-2-yl]butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCCCCn1c2c(c(=O)n(CCCCn3nnc(-c4ccc(Cl)cc4)n3)c1=O)CC(Cl)=N2
InChIInChI=1S/C21H23Cl2N7O2/c1-2-3-10-28-19-16(13-17(23)24-19)20(31)29(21(28)32)11-4-5-12-30-26-18(25-27-30)14-6-8-15(22)9-7-14/h6-9H,2-5,10-13H2,1H3
InChIKeyOEZWBWLJOWMYLD-UHFFFAOYSA-N
XLogP3.42
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.37
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
5-(1-butyl-6-chloro-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-3-yl)pentanoic acid
CID 58478134
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
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-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478228
6-chloro-3-[3-[5-[(3,4-difluorophenyl)methyl]tetrazol-2-yl]propyl]-1-(4,4,4-trifluorobutyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478255
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-[4-(2,5-dioxo-3-phenylpyrrolidin-1-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478327
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
1-butyl-6-chloro-3-[3-[5-[(2,4-difluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478113
1-butyl-3-[3-[5-[(4-fluorophenyl)methyl]tetrazol-2-yl]propyl]-6-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane
CID 157113261
3-butyl-8-chloro-1-[4-[5-(3,5-dichlorophenyl)tetrazol-2-yl]butyl]-7H-purine-2,6-dione
CID 59395814

Frequently Asked Questions

What is the IUPAC name of 1-butyl-6-chloro-3-[4-[5-(4-chlorophenyl)tetrazol-2-yl]butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-butyl-6-chloro-3-[4-[5-(4-chlorophenyl)tetrazol-2-yl]butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (CID 58478303) is 1-butyl-6-chloro-3-[4-[5-(4-chlorophenyl)tetrazol-2-yl]butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-butyl-6-chloro-3-[4-[5-(4-chlorophenyl)tetrazol-2-yl]butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-butyl-6-chloro-3-[4-[5-(4-chlorophenyl)tetrazol-2-yl]butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is CCCCn1c2c(c(=O)n(CCCCn3nnc(-c4ccc(Cl)cc4)n3)c1=O)CC(Cl)=N2.
What is the InChIKey of 1-butyl-6-chloro-3-[4-[5-(4-chlorophenyl)tetrazol-2-yl]butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is OEZWBWLJOWMYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N7O2/c1-2-3-10-28-19-16(13-17(23)24-19)20(31)29(21(28)32)11-4-5-12-30-26-18(25-27-30)14-6-8-15(22)9-7-14/h6-9H,2-5,10-13H2,1H3.
What are the key properties of 1-butyl-6-chloro-3-[4-[5-(4-chlorophenyl)tetrazol-2-yl]butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
1-butyl-6-chloro-3-[4-[5-(4-chlorophenyl)tetrazol-2-yl]butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 476.37 g/mol, XLogP of 3.42, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-6-chloro-3-[4-[5-(4-chlorophenyl)tetrazol-2-yl]butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 58478303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).