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

C21H18ClF6N7O2 — CID 58478146

IUPAC6-chloro-1-(4,4,4-trifluorobutyl)-3-[3-[5-[(2,4,6-trifluorophenyl)methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESO=c1c2c(n(CCCC(F)(F)F)c(=O)n1CCCn1nnc(Cc3c(F)cc(F)cc3F)n1)N=C(Cl)C2
InChIInChI=1S/C21H18ClF6N7O2/c22-16-9-13-18(29-16)33(4-1-3-21(26,27)28)20(37)34(19(13)36)5-2-6-35-31-17(30-32-35)10-12-14(24)7-11(23)8-15(12)25/h7-8H,1-6,9-10H2
InChIKeyOBWADQFQWCBUBN-UHFFFAOYSA-N
MW549.86 g/mol
LogP3.26
Rot. Bonds9

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

6-chloro-1-(4,4,4-trifluorobutyl)-3-[3-[5-[(2,4,6-trifluorophenyl)methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 58478146) has the molecular formula C21H18ClF6N7O2 and a molecular weight of 549.86 g/mol. Its IUPAC name is 6-chloro-1-(4,4,4-trifluorobutyl)-3-[3-[5-[(2,4,6-trifluorophenyl)methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-chloro-1-(4,4,4-trifluorobutyl)-3-[3-[5-[(2,4,6-trifluorophenyl)methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
PubChem CID58478146
Molecular FormulaC21H18ClF6N7O2
Molecular Weight549.86 g/mol
Exact Mass549.11
IUPAC Name6-chloro-1-(4,4,4-trifluorobutyl)-3-[3-[5-[(2,4,6-trifluorophenyl)methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESO=c1c2c(n(CCCC(F)(F)F)c(=O)n1CCCn1nnc(Cc3c(F)cc(F)cc3F)n1)N=C(Cl)C2
InChIInChI=1S/C21H18ClF6N7O2/c22-16-9-13-18(29-16)33(4-1-3-21(26,27)28)20(37)34(19(13)36)5-2-6-35-31-17(30-32-35)10-12-14(24)7-11(23)8-15(12)25/h7-8H,1-6,9-10H2
InChIKeyOBWADQFQWCBUBN-UHFFFAOYSA-N
XLogP3.26
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.86
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 6-chloro-1-(4,4,4-trifluorobutyl)-3-[3-[5-[(2,4,6-trifluorophenyl)methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(4,4,4-trifluorobutyl)-3-[3-[5-[(2,4,6-trifluorophenyl)methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 6-chloro-1-(4,4,4-trifluorobutyl)-3-[3-[5-[(2,4,6-trifluorophenyl)methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (CID 58478146) is 6-chloro-1-(4,4,4-trifluorobutyl)-3-[3-[5-[(2,4,6-trifluorophenyl)methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-chloro-1-(4,4,4-trifluorobutyl)-3-[3-[5-[(2,4,6-trifluorophenyl)methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-chloro-1-(4,4,4-trifluorobutyl)-3-[3-[5-[(2,4,6-trifluorophenyl)methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is O=c1c2c(n(CCCC(F)(F)F)c(=O)n1CCCn1nnc(Cc3c(F)cc(F)cc3F)n1)N=C(Cl)C2.
What is the InChIKey of 6-chloro-1-(4,4,4-trifluorobutyl)-3-[3-[5-[(2,4,6-trifluorophenyl)methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is OBWADQFQWCBUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF6N7O2/c22-16-9-13-18(29-16)33(4-1-3-21(26,27)28)20(37)34(19(13)36)5-2-6-35-31-17(30-32-35)10-12-14(24)7-11(23)8-15(12)25/h7-8H,1-6,9-10H2.
What are the key properties of 6-chloro-1-(4,4,4-trifluorobutyl)-3-[3-[5-[(2,4,6-trifluorophenyl)methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
6-chloro-1-(4,4,4-trifluorobutyl)-3-[3-[5-[(2,4,6-trifluorophenyl)methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 549.86 g/mol, XLogP of 3.26, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(4,4,4-trifluorobutyl)-3-[3-[5-[(2,4,6-trifluorophenyl)methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 58478146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).