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

C20H18FN5O3 — CID 4971481

IUPAC2-[(4-fluorophenyl)methyl]-6-(furan-2-ylmethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2c1nc1n2CCN1Cc1ccco1
InChIInChI=1S/C20H18FN5O3/c1-23-17-16(18(27)26(20(23)28)11-13-4-6-14(21)7-5-13)25-9-8-24(19(25)22-17)12-15-3-2-10-29-15/h2-7,10H,8-9,11-12H2,1H3
InChIKeyWEDRYHUOBLBFGW-UHFFFAOYSA-N
MW395.39 g/mol
LogP1.70
Rot. Bonds4

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

2-[(4-fluorophenyl)methyl]-6-(furan-2-ylmethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 4971481) has the molecular formula C20H18FN5O3 and a molecular weight of 395.39 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-6-(furan-2-ylmethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-6-(furan-2-ylmethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID4971481
Molecular FormulaC20H18FN5O3
Molecular Weight395.39 g/mol
Exact Mass395.14
IUPAC Name2-[(4-fluorophenyl)methyl]-6-(furan-2-ylmethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2c1nc1n2CCN1Cc1ccco1
InChIInChI=1S/C20H18FN5O3/c1-23-17-16(18(27)26(20(23)28)11-13-4-6-14(21)7-5-13)25-9-8-24(19(25)22-17)12-15-3-2-10-29-15/h2-7,10H,8-9,11-12H2,1H3
InChIKeyWEDRYHUOBLBFGW-UHFFFAOYSA-N
XLogP1.70
TPSA78.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-6-(furan-2-ylmethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-6-(furan-2-ylmethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione (CID 4971481) is 2-[(4-fluorophenyl)methyl]-6-(furan-2-ylmethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-6-(furan-2-ylmethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-6-(furan-2-ylmethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione is Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2c1nc1n2CCN1Cc1ccco1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-6-(furan-2-ylmethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is WEDRYHUOBLBFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O3/c1-23-17-16(18(27)26(20(23)28)11-13-4-6-14(21)7-5-13)25-9-8-24(19(25)22-17)12-15-3-2-10-29-15/h2-7,10H,8-9,11-12H2,1H3.
What are the key properties of 2-[(4-fluorophenyl)methyl]-6-(furan-2-ylmethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
2-[(4-fluorophenyl)methyl]-6-(furan-2-ylmethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 395.39 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-6-(furan-2-ylmethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 4971481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).