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

C20H16FN5O3 — CID 1205271

IUPAC7-(4-fluorophenyl)-6-(furan-2-ylmethyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCn1c(=O)c2c(nc3n(Cc4ccco4)c(-c4ccc(F)cc4)cn23)n(C)c1=O
InChIInChI=1S/C20H16FN5O3/c1-23-17-16(18(27)24(2)20(23)28)26-11-15(12-5-7-13(21)8-6-12)25(19(26)22-17)10-14-4-3-9-29-14/h3-9,11H,10H2,1-2H3
InChIKeyUYFOCWGPASHGTN-UHFFFAOYSA-N
MW393.38 g/mol
LogP2.13
Rot. Bonds3

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

7-(4-fluorophenyl)-6-(furan-2-ylmethyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 1205271) has the molecular formula C20H16FN5O3 and a molecular weight of 393.38 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-6-(furan-2-ylmethyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name7-(4-fluorophenyl)-6-(furan-2-ylmethyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
PubChem CID1205271
Molecular FormulaC20H16FN5O3
Molecular Weight393.38 g/mol
Exact Mass393.12
IUPAC Name7-(4-fluorophenyl)-6-(furan-2-ylmethyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCn1c(=O)c2c(nc3n(Cc4ccco4)c(-c4ccc(F)cc4)cn23)n(C)c1=O
InChIInChI=1S/C20H16FN5O3/c1-23-17-16(18(27)24(2)20(23)28)26-11-15(12-5-7-13(21)8-6-12)25(19(26)22-17)10-14-4-3-9-29-14/h3-9,11H,10H2,1-2H3
InChIKeyUYFOCWGPASHGTN-UHFFFAOYSA-N
XLogP2.13
TPSA79.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorophenyl)-6-(furan-2-ylmethyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 7-(4-fluorophenyl)-6-(furan-2-ylmethyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione (CID 1205271) is 7-(4-fluorophenyl)-6-(furan-2-ylmethyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 7-(4-fluorophenyl)-6-(furan-2-ylmethyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 7-(4-fluorophenyl)-6-(furan-2-ylmethyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione is Cn1c(=O)c2c(nc3n(Cc4ccco4)c(-c4ccc(F)cc4)cn23)n(C)c1=O.
What is the InChIKey of 7-(4-fluorophenyl)-6-(furan-2-ylmethyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is UYFOCWGPASHGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O3/c1-23-17-16(18(27)24(2)20(23)28)26-11-15(12-5-7-13(21)8-6-12)25(19(26)22-17)10-14-4-3-9-29-14/h3-9,11H,10H2,1-2H3.
What are the key properties of 7-(4-fluorophenyl)-6-(furan-2-ylmethyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione?
7-(4-fluorophenyl)-6-(furan-2-ylmethyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 393.38 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenyl)-6-(furan-2-ylmethyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 1205271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).