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

C23H30FN7O2 — CID 157113261

IUPAC1-butyl-3-[3-[5-[(4-fluorophenyl)methyl]tetrazol-2-yl]propyl]-6-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane
SMILESC.CCCCn1c2c(c(=O)n(CCCn3nnc(Cc4ccc(F)cc4)n3)c1=O)CC(C)=N2
InChIInChI=1S/C22H26FN7O2.CH4/c1-3-4-10-28-20-18(13-15(2)24-20)21(31)29(22(28)32)11-5-12-30-26-19(25-27-30)14-16-6-8-17(23)9-7-16;/h6-9H,3-5,10-14H2,1-2H3;1H4
InChIKeyAHCCMJFAOGAYMT-UHFFFAOYSA-N
MW455.54 g/mol
LogP2.90
Rot. Bonds9

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

1-butyl-3-[3-[5-[(4-fluorophenyl)methyl]tetrazol-2-yl]propyl]-6-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane (PubChem CID 157113261) has the molecular formula C23H30FN7O2 and a molecular weight of 455.54 g/mol. Its IUPAC name is 1-butyl-3-[3-[5-[(4-fluorophenyl)methyl]tetrazol-2-yl]propyl]-6-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane.

Molecular Properties

Compound Name1-butyl-3-[3-[5-[(4-fluorophenyl)methyl]tetrazol-2-yl]propyl]-6-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane
PubChem CID157113261
Molecular FormulaC23H30FN7O2
Molecular Weight455.54 g/mol
Exact Mass455.24
IUPAC Name1-butyl-3-[3-[5-[(4-fluorophenyl)methyl]tetrazol-2-yl]propyl]-6-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane
SMILESC.CCCCn1c2c(c(=O)n(CCCn3nnc(Cc4ccc(F)cc4)n3)c1=O)CC(C)=N2
InChIInChI=1S/C22H26FN7O2.CH4/c1-3-4-10-28-20-18(13-15(2)24-20)21(31)29(22(28)32)11-5-12-30-26-19(25-27-30)14-16-6-8-17(23)9-7-16;/h6-9H,3-5,10-14H2,1-2H3;1H4
InChIKeyAHCCMJFAOGAYMT-UHFFFAOYSA-N
XLogP2.90
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.90
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-[3-[5-[(2,6-difluorophenyl)methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478176
8-chloro-1-[3-[5-[(4-fluorophenyl)methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione
CID 59395784
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-6-chloro-3-[4-[5-(4-chlorophenyl)tetrazol-2-yl]butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478303
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-[4-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478185
8-chloro-1-[3-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione
CID 59395554
1-butyl-6-chloro-3-[3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478058
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
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
3-[4-(3-benzyl-1,2,4-oxadiazol-5-yl)butyl]-1-butyl-6-chloro-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478066

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[3-[5-[(4-fluorophenyl)methyl]tetrazol-2-yl]propyl]-6-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane?
The IUPAC name of 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) is 1-butyl-3-[3-[5-[(4-fluorophenyl)methyl]tetrazol-2-yl]propyl]-6-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane.
What is the SMILES notation for 1-butyl-3-[3-[5-[(4-fluorophenyl)methyl]tetrazol-2-yl]propyl]-6-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane?
The canonical SMILES for 1-butyl-3-[3-[5-[(4-fluorophenyl)methyl]tetrazol-2-yl]propyl]-6-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane is C.CCCCn1c2c(c(=O)n(CCCn3nnc(Cc4ccc(F)cc4)n3)c1=O)CC(C)=N2.
What is the InChIKey of 1-butyl-3-[3-[5-[(4-fluorophenyl)methyl]tetrazol-2-yl]propyl]-6-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane?
The InChIKey is AHCCMJFAOGAYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN7O2.CH4/c1-3-4-10-28-20-18(13-15(2)24-20)21(31)29(22(28)32)11-5-12-30-26-19(25-27-30)14-16-6-8-17(23)9-7-16;/h6-9H,3-5,10-14H2,1-2H3;1H4.
What are the key properties of 1-butyl-3-[3-[5-[(4-fluorophenyl)methyl]tetrazol-2-yl]propyl]-6-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane?
1-butyl-3-[3-[5-[(4-fluorophenyl)methyl]tetrazol-2-yl]propyl]-6-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane has a molecular weight of 455.54 g/mol, XLogP of 2.90, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[3-[5-[(4-fluorophenyl)methyl]tetrazol-2-yl]propyl]-6-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane is sourced from PubChem (CID 157113261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).