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

C21H23ClFN7O2 — CID 58478122

IUPAC1-butyl-6-chloro-3-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCCCCn1c2c(c(=O)n(CCCCn3nnc(-c4ccc(F)cc4)n3)c1=O)CC(Cl)=N2
InChIInChI=1S/C21H23ClFN7O2/c1-2-3-10-28-19-16(13-17(22)24-19)20(31)29(21(28)32)11-4-5-12-30-26-18(25-27-30)14-6-8-15(23)9-7-14/h6-9H,2-5,10-13H2,1H3
InChIKeyMTQMNOQHBHYPCF-UHFFFAOYSA-N
MW459.91 g/mol
LogP2.91
Rot. Bonds9

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

1-butyl-6-chloro-3-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 58478122) has the molecular formula C21H23ClFN7O2 and a molecular weight of 459.91 g/mol. Its IUPAC name is 1-butyl-6-chloro-3-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-butyl-6-chloro-3-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
PubChem CID58478122
Molecular FormulaC21H23ClFN7O2
Molecular Weight459.91 g/mol
Exact Mass459.16
IUPAC Name1-butyl-6-chloro-3-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCCCCn1c2c(c(=O)n(CCCCn3nnc(-c4ccc(F)cc4)n3)c1=O)CC(Cl)=N2
InChIInChI=1S/C21H23ClFN7O2/c1-2-3-10-28-19-16(13-17(22)24-19)20(31)29(21(28)32)11-4-5-12-30-26-18(25-27-30)14-6-8-15(23)9-7-14/h6-9H,2-5,10-13H2,1H3
InChIKeyMTQMNOQHBHYPCF-UHFFFAOYSA-N
XLogP2.91
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.91
LogP ≤ 52.91
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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Frequently Asked Questions

What is the IUPAC name of 1-butyl-6-chloro-3-[4-[5-(4-fluorophenyl)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-fluorophenyl)tetrazol-2-yl]butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (CID 58478122) is 1-butyl-6-chloro-3-[4-[5-(4-fluorophenyl)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-fluorophenyl)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-fluorophenyl)tetrazol-2-yl]butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is CCCCn1c2c(c(=O)n(CCCCn3nnc(-c4ccc(F)cc4)n3)c1=O)CC(Cl)=N2.
What is the InChIKey of 1-butyl-6-chloro-3-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is MTQMNOQHBHYPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN7O2/c1-2-3-10-28-19-16(13-17(22)24-19)20(31)29(21(28)32)11-4-5-12-30-26-18(25-27-30)14-6-8-15(23)9-7-14/h6-9H,2-5,10-13H2,1H3.
What are the key properties of 1-butyl-6-chloro-3-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
1-butyl-6-chloro-3-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 459.91 g/mol, XLogP of 2.91, 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-fluorophenyl)tetrazol-2-yl]butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 58478122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).