[8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(furan-2-yl)phenyl]methanone

C23H24N4O2 — CID 75954354

IUPAC[8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(furan-2-yl)phenyl]methanone
SMILESCc1cc(C)nc(N2CC3CCN(C(=O)c4ccccc4-c4ccco4)CC32)n1
InChIInChI=1S/C23H24N4O2/c1-15-12-16(2)25-23(24-15)27-13-17-9-10-26(14-20(17)27)22(28)19-7-4-3-6-18(19)21-8-5-11-29-21/h3-8,11-12,17,20H,9-10,13-14H2,1-2H3
InChIKeyWNWUDGHZOXYLNZ-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.70
Rot. Bonds3

About [8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(furan-2-yl)phenyl]methanone

[8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(furan-2-yl)phenyl]methanone (PubChem CID 75954354) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is [8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(furan-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(furan-2-yl)phenyl]methanone
PubChem CID75954354
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC Name[8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(furan-2-yl)phenyl]methanone
SMILESCc1cc(C)nc(N2CC3CCN(C(=O)c4ccccc4-c4ccco4)CC32)n1
InChIInChI=1S/C23H24N4O2/c1-15-12-16(2)25-23(24-15)27-13-17-9-10-26(14-20(17)27)22(28)19-7-4-3-6-18(19)21-8-5-11-29-21/h3-8,11-12,17,20H,9-10,13-14H2,1-2H3
InChIKeyWNWUDGHZOXYLNZ-UHFFFAOYSA-N
XLogP3.70
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(furan-2-yl)phenyl]methanone?
The IUPAC name of [8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(furan-2-yl)phenyl]methanone (CID 75954354) is [8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(furan-2-yl)phenyl]methanone.
What is the SMILES notation for [8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(furan-2-yl)phenyl]methanone?
The canonical SMILES for [8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(furan-2-yl)phenyl]methanone is Cc1cc(C)nc(N2CC3CCN(C(=O)c4ccccc4-c4ccco4)CC32)n1.
What is the InChIKey of [8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(furan-2-yl)phenyl]methanone?
The InChIKey is WNWUDGHZOXYLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2/c1-15-12-16(2)25-23(24-15)27-13-17-9-10-26(14-20(17)27)22(28)19-7-4-3-6-18(19)21-8-5-11-29-21/h3-8,11-12,17,20H,9-10,13-14H2,1-2H3.
What are the key properties of [8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(furan-2-yl)phenyl]methanone?
[8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(furan-2-yl)phenyl]methanone has a molecular weight of 388.47 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(furan-2-yl)phenyl]methanone is sourced from PubChem (CID 75954354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).