7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylbutylamino)purine-2,6-dione

C19H24FN5O2 — CID 3755457

IUPAC7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylbutylamino)purine-2,6-dione
SMILESCC(C)CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1
InChIInChI=1S/C19H24FN5O2/c1-12(2)9-10-21-18-22-16-15(17(26)24(4)19(27)23(16)3)25(18)11-13-5-7-14(20)8-6-13/h5-8,12H,9-11H2,1-4H3,(H,21,22)
InChIKeyYRCBRVQODBGXFV-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.08
Rot. Bonds6

About 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylbutylamino)purine-2,6-dione

7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylbutylamino)purine-2,6-dione (PubChem CID 3755457) has the molecular formula C19H24FN5O2 and a molecular weight of 373.43 g/mol. Its IUPAC name is 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylbutylamino)purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylbutylamino)purine-2,6-dione
PubChem CID3755457
Molecular FormulaC19H24FN5O2
Molecular Weight373.43 g/mol
Exact Mass373.19
IUPAC Name7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylbutylamino)purine-2,6-dione
SMILESCC(C)CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1
InChIInChI=1S/C19H24FN5O2/c1-12(2)9-10-21-18-22-16-15(17(26)24(4)19(27)23(16)3)25(18)11-13-5-7-14(20)8-6-13/h5-8,12H,9-11H2,1-4H3,(H,21,22)
InChIKeyYRCBRVQODBGXFV-UHFFFAOYSA-N
XLogP2.08
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-dimethyl-8-(3-methylbutylamino)-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 4979732
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione
CID 1107290
N-[2-[[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]-2-methylbutanamide
CID 44753512
8-(2,2-dimethoxyethylamino)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 4874777
N-[2-[[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]cyclopropanecarboxamide
CID 43814353
7-[(4-fluorophenyl)methyl]-8-[(2-hydroxy-2-phenylethyl)amino]-1,3-dimethylpurine-2,6-dione
CID 2962702
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[[(2R)-oxolan-2-yl]methylamino]purine-2,6-dione
CID 1077752
N-[2-[[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]cyclobutanecarboxamide
CID 43814386
2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethylazanium
CID 7005213
8-(butylamino)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3657906
8-(3-hydroxypropylamino)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 4554413
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(pentylamino)purine-2,6-dione
CID 3747505

Frequently Asked Questions

What is the IUPAC name of 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylbutylamino)purine-2,6-dione?
The IUPAC name of 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylbutylamino)purine-2,6-dione (CID 3755457) is 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylbutylamino)purine-2,6-dione.
What is the SMILES notation for 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylbutylamino)purine-2,6-dione?
The canonical SMILES for 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylbutylamino)purine-2,6-dione is CC(C)CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1.
What is the InChIKey of 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylbutylamino)purine-2,6-dione?
The InChIKey is YRCBRVQODBGXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN5O2/c1-12(2)9-10-21-18-22-16-15(17(26)24(4)19(27)23(16)3)25(18)11-13-5-7-14(20)8-6-13/h5-8,12H,9-11H2,1-4H3,(H,21,22).
What are the key properties of 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylbutylamino)purine-2,6-dione?
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylbutylamino)purine-2,6-dione has a molecular weight of 373.43 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylbutylamino)purine-2,6-dione is sourced from PubChem (CID 3755457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).