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

C21H23ClFN7O2 — CID 58478279

IUPAC1-butyl-6-chloro-3-[3-[5-[(3-fluorophenyl)methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCCCCn1c2c(c(=O)n(CCCn3nnc(Cc4cccc(F)c4)n3)c1=O)CC(Cl)=N2
InChIInChI=1S/C21H23ClFN7O2/c1-2-3-8-28-19-16(13-17(22)24-19)20(31)29(21(28)32)9-5-10-30-26-18(25-27-30)12-14-6-4-7-15(23)11-14/h4,6-7,11H,2-3,5,8-10,12-13H2,1H3
InChIKeyAYEYULGOUUHATP-UHFFFAOYSA-N
MW459.91 g/mol
LogP2.44
Rot. Bonds9

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

1-butyl-6-chloro-3-[3-[5-[(3-fluorophenyl)methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 58478279) has the molecular formula C21H23ClFN7O2 and a molecular weight of 459.91 g/mol. Its IUPAC name is 1-butyl-6-chloro-3-[3-[5-[(3-fluorophenyl)methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-butyl-6-chloro-3-[3-[5-[(3-fluorophenyl)methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
PubChem CID58478279
Molecular FormulaC21H23ClFN7O2
Molecular Weight459.91 g/mol
Exact Mass459.16
IUPAC Name1-butyl-6-chloro-3-[3-[5-[(3-fluorophenyl)methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCCCCn1c2c(c(=O)n(CCCn3nnc(Cc4cccc(F)c4)n3)c1=O)CC(Cl)=N2
InChIInChI=1S/C21H23ClFN7O2/c1-2-3-8-28-19-16(13-17(22)24-19)20(31)29(21(28)32)9-5-10-30-26-18(25-27-30)12-14-6-4-7-15(23)11-14/h4,6-7,11H,2-3,5,8-10,12-13H2,1H3
InChIKeyAYEYULGOUUHATP-UHFFFAOYSA-N
XLogP2.44
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 ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-6-chloro-3-[3-[5-[(3-fluorophenyl)methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 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) is 1-butyl-6-chloro-3-[3-[5-[(3-fluorophenyl)methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-butyl-6-chloro-3-[3-[5-[(3-fluorophenyl)methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-butyl-6-chloro-3-[3-[5-[(3-fluorophenyl)methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is CCCCn1c2c(c(=O)n(CCCn3nnc(Cc4cccc(F)c4)n3)c1=O)CC(Cl)=N2.
What is the InChIKey of 1-butyl-6-chloro-3-[3-[5-[(3-fluorophenyl)methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is AYEYULGOUUHATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN7O2/c1-2-3-8-28-19-16(13-17(22)24-19)20(31)29(21(28)32)9-5-10-30-26-18(25-27-30)12-14-6-4-7-15(23)11-14/h4,6-7,11H,2-3,5,8-10,12-13H2,1H3.
What are the key properties of 1-butyl-6-chloro-3-[3-[5-[(3-fluorophenyl)methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
1-butyl-6-chloro-3-[3-[5-[(3-fluorophenyl)methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 459.91 g/mol, XLogP of 2.44, 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-[3-[5-[(3-fluorophenyl)methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 58478279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).