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

C22H23ClF3N7O2 — CID 58478069

IUPAC1-butyl-6-chloro-3-[3-[5-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCCCCn1c2c(c(=O)n(CCCn3nnc(Cc4cccc(C(F)(F)F)c4)n3)c1=O)CC(Cl)=N2
InChIInChI=1S/C22H23ClF3N7O2/c1-2-3-8-31-19-16(13-17(23)27-19)20(34)32(21(31)35)9-5-10-33-29-18(28-30-33)12-14-6-4-7-15(11-14)22(24,25)26/h4,6-7,11H,2-3,5,8-10,12-13H2,1H3
InChIKeyRSTCOYNGAQNLES-UHFFFAOYSA-N
MW509.92 g/mol
LogP3.32
Rot. Bonds9

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

1-butyl-6-chloro-3-[3-[5-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 58478069) has the molecular formula C22H23ClF3N7O2 and a molecular weight of 509.92 g/mol. Its IUPAC name is 1-butyl-6-chloro-3-[3-[5-[[3-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
PubChem CID58478069
Molecular FormulaC22H23ClF3N7O2
Molecular Weight509.92 g/mol
Exact Mass509.16
IUPAC Name1-butyl-6-chloro-3-[3-[5-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCCCCn1c2c(c(=O)n(CCCn3nnc(Cc4cccc(C(F)(F)F)c4)n3)c1=O)CC(Cl)=N2
InChIInChI=1S/C22H23ClF3N7O2/c1-2-3-8-31-19-16(13-17(23)27-19)20(34)32(21(31)35)9-5-10-33-29-18(28-30-33)12-14-6-4-7-15(11-14)22(24,25)26/h4,6-7,11H,2-3,5,8-10,12-13H2,1H3
InChIKeyRSTCOYNGAQNLES-UHFFFAOYSA-N
XLogP3.32
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.92
LogP ≤ 53.32
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-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (CID 58478069) is 1-butyl-6-chloro-3-[3-[5-[[3-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is CCCCn1c2c(c(=O)n(CCCn3nnc(Cc4cccc(C(F)(F)F)c4)n3)c1=O)CC(Cl)=N2.
What is the InChIKey of 1-butyl-6-chloro-3-[3-[5-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is RSTCOYNGAQNLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3N7O2/c1-2-3-8-31-19-16(13-17(23)27-19)20(34)32(21(31)35)9-5-10-33-29-18(28-30-33)12-14-6-4-7-15(11-14)22(24,25)26/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-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
1-butyl-6-chloro-3-[3-[5-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 509.92 g/mol, XLogP of 3.32, 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-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 58478069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).