2-[(2-fluorophenyl)methyl]-6-(furan-2-ylmethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione

C22H20FN5O3 — CID 4892259

IUPAC2-[(2-fluorophenyl)methyl]-6-(furan-2-ylmethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCc1c(C)n2c3c(=O)n(Cc4ccccc4F)c(=O)n(C)c3nc2n1Cc1ccco1
InChIInChI=1S/C22H20FN5O3/c1-13-14(2)28-18-19(24-21(28)26(13)12-16-8-6-10-31-16)25(3)22(30)27(20(18)29)11-15-7-4-5-9-17(15)23/h4-10H,11-12H2,1-3H3
InChIKeyQJJZCNOILVLYQP-UHFFFAOYSA-N
MW421.43 g/mol
LogP2.59
Rot. Bonds4

About 2-[(2-fluorophenyl)methyl]-6-(furan-2-ylmethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione

2-[(2-fluorophenyl)methyl]-6-(furan-2-ylmethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 4892259) has the molecular formula C22H20FN5O3 and a molecular weight of 421.43 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl]-6-(furan-2-ylmethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methyl]-6-(furan-2-ylmethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
PubChem CID4892259
Molecular FormulaC22H20FN5O3
Molecular Weight421.43 g/mol
Exact Mass421.16
IUPAC Name2-[(2-fluorophenyl)methyl]-6-(furan-2-ylmethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCc1c(C)n2c3c(=O)n(Cc4ccccc4F)c(=O)n(C)c3nc2n1Cc1ccco1
InChIInChI=1S/C22H20FN5O3/c1-13-14(2)28-18-19(24-21(28)26(13)12-16-8-6-10-31-16)25(3)22(30)27(20(18)29)11-15-7-4-5-9-17(15)23/h4-10H,11-12H2,1-3H3
InChIKeyQJJZCNOILVLYQP-UHFFFAOYSA-N
XLogP2.59
TPSA79.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methyl]-6-(furan-2-ylmethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 2-[(2-fluorophenyl)methyl]-6-(furan-2-ylmethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione (CID 4892259) is 2-[(2-fluorophenyl)methyl]-6-(furan-2-ylmethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 2-[(2-fluorophenyl)methyl]-6-(furan-2-ylmethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 2-[(2-fluorophenyl)methyl]-6-(furan-2-ylmethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione is Cc1c(C)n2c3c(=O)n(Cc4ccccc4F)c(=O)n(C)c3nc2n1Cc1ccco1.
What is the InChIKey of 2-[(2-fluorophenyl)methyl]-6-(furan-2-ylmethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is QJJZCNOILVLYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O3/c1-13-14(2)28-18-19(24-21(28)26(13)12-16-8-6-10-31-16)25(3)22(30)27(20(18)29)11-15-7-4-5-9-17(15)23/h4-10H,11-12H2,1-3H3.
What are the key properties of 2-[(2-fluorophenyl)methyl]-6-(furan-2-ylmethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?
2-[(2-fluorophenyl)methyl]-6-(furan-2-ylmethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 421.43 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methyl]-6-(furan-2-ylmethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 4892259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).