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

C21H22ClF2N7O2 — CID 58478176

IUPAC1-butyl-6-chloro-3-[3-[5-[(2,6-difluorophenyl)methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCCCCn1c2c(c(=O)n(CCCn3nnc(Cc4c(F)cccc4F)n3)c1=O)CC(Cl)=N2
InChIInChI=1S/C21H22ClF2N7O2/c1-2-3-8-29-19-14(11-17(22)25-19)20(32)30(21(29)33)9-5-10-31-27-18(26-28-31)12-13-15(23)6-4-7-16(13)24/h4,6-7H,2-3,5,8-12H2,1H3
InChIKeyFHODCKGZDMZASI-UHFFFAOYSA-N
MW477.90 g/mol
LogP2.58
Rot. Bonds9

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

1-butyl-6-chloro-3-[3-[5-[(2,6-difluorophenyl)methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 58478176) has the molecular formula C21H22ClF2N7O2 and a molecular weight of 477.90 g/mol. Its IUPAC name is 1-butyl-6-chloro-3-[3-[5-[(2,6-difluorophenyl)methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-butyl-6-chloro-3-[3-[5-[(2,6-difluorophenyl)methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
PubChem CID58478176
Molecular FormulaC21H22ClF2N7O2
Molecular Weight477.90 g/mol
Exact Mass477.15
IUPAC Name1-butyl-6-chloro-3-[3-[5-[(2,6-difluorophenyl)methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCCCCn1c2c(c(=O)n(CCCn3nnc(Cc4c(F)cccc4F)n3)c1=O)CC(Cl)=N2
InChIInChI=1S/C21H22ClF2N7O2/c1-2-3-8-29-19-14(11-17(22)25-19)20(32)30(21(29)33)9-5-10-31-27-18(26-28-31)12-13-15(23)6-4-7-16(13)24/h4,6-7H,2-3,5,8-12H2,1H3
InChIKeyFHODCKGZDMZASI-UHFFFAOYSA-N
XLogP2.58
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.90
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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-chlorophenyl)tetrazol-2-yl]butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478303
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-3-[3-[5-[(4-fluorophenyl)methyl]tetrazol-2-yl]propyl]-6-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane
CID 157113261
1-butyl-6-chloro-3-[3-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478314
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-[3-[(2,4,6-trifluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478047
1-butyl-6-chloro-3-[4-[5-(2-fluoro-6-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478344
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-[4-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478185
3-butyl-8-chloro-1-[3-[5-[(2-fluorophenyl)methyl]tetrazol-2-yl]propyl]-7H-purine-2,6-dione
CID 59395698
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

Frequently Asked Questions

What is the IUPAC name of 1-butyl-6-chloro-3-[3-[5-[(2,6-difluorophenyl)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-[(2,6-difluorophenyl)methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (CID 58478176) is 1-butyl-6-chloro-3-[3-[5-[(2,6-difluorophenyl)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-[(2,6-difluorophenyl)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-[(2,6-difluorophenyl)methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is CCCCn1c2c(c(=O)n(CCCn3nnc(Cc4c(F)cccc4F)n3)c1=O)CC(Cl)=N2.
What is the InChIKey of 1-butyl-6-chloro-3-[3-[5-[(2,6-difluorophenyl)methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is FHODCKGZDMZASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF2N7O2/c1-2-3-8-29-19-14(11-17(22)25-19)20(32)30(21(29)33)9-5-10-31-27-18(26-28-31)12-13-15(23)6-4-7-16(13)24/h4,6-7H,2-3,5,8-12H2,1H3.
What are the key properties of 1-butyl-6-chloro-3-[3-[5-[(2,6-difluorophenyl)methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
1-butyl-6-chloro-3-[3-[5-[(2,6-difluorophenyl)methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 477.90 g/mol, XLogP of 2.58, 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-[(2,6-difluorophenyl)methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 58478176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).