5-(2-methylfuran-3-yl)-12-[(2-methylpyrimidin-4-yl)methyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C20H20N6O2 — CID 46960565

IUPAC5-(2-methylfuran-3-yl)-12-[(2-methylpyrimidin-4-yl)methyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCc1nccc(CN2CCc3c(nc4cc(-c5ccoc5C)[nH]n4c3=O)C2)n1
InChIInChI=1S/C20H20N6O2/c1-12-15(5-8-28-12)17-9-19-23-18-11-25(10-14-3-6-21-13(2)22-14)7-4-16(18)20(27)26(19)24-17/h3,5-6,8-9,24H,4,7,10-11H2,1-2H3
InChIKeyWIPZQPKQROADSR-UHFFFAOYSA-N
MW376.42 g/mol
LogP2.25
Rot. Bonds3

About 5-(2-methylfuran-3-yl)-12-[(2-methylpyrimidin-4-yl)methyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

5-(2-methylfuran-3-yl)-12-[(2-methylpyrimidin-4-yl)methyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 46960565) has the molecular formula C20H20N6O2 and a molecular weight of 376.42 g/mol. Its IUPAC name is 5-(2-methylfuran-3-yl)-12-[(2-methylpyrimidin-4-yl)methyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name5-(2-methylfuran-3-yl)-12-[(2-methylpyrimidin-4-yl)methyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID46960565
Molecular FormulaC20H20N6O2
Molecular Weight376.42 g/mol
Exact Mass376.16
IUPAC Name5-(2-methylfuran-3-yl)-12-[(2-methylpyrimidin-4-yl)methyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCc1nccc(CN2CCc3c(nc4cc(-c5ccoc5C)[nH]n4c3=O)C2)n1
InChIInChI=1S/C20H20N6O2/c1-12-15(5-8-28-12)17-9-19-23-18-11-25(10-14-3-6-21-13(2)22-14)7-4-16(18)20(27)26(19)24-17/h3,5-6,8-9,24H,4,7,10-11H2,1-2H3
InChIKeyWIPZQPKQROADSR-UHFFFAOYSA-N
XLogP2.25
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-(2-methylfuran-3-yl)-12-[(2-methylpyrimidin-4-yl)methyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(2-methylfuran-3-yl)-11-[(2-methylpyrimidin-4-yl)methyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 155900721
12-[(4-ethoxyphenyl)methyl]-5-(2-methylfuran-3-yl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110244894
12-[(2-ethoxyphenyl)methyl]-5-(2-methylfuran-3-yl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 95800628
12-[[5-(methoxymethyl)furan-2-yl]methyl]-5-(2-methylfuran-3-yl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98070043
11-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(2-methylfuran-3-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 155900819
5-methyl-2-(2-methylfuran-3-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 98078005
5-cyclopropyl-12-(thiophen-3-ylmethyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 95800622
N,N-dimethyl-8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-sulfonamide
CID 53183897
5-(2-chlorophenyl)-12-(3-piperidin-1-ylpropanoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 87052476
12-[(2-methoxy-3-methylphenyl)methyl]-5-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-trien-8-one;hydrochloride
CID 171667624
11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
CID 3613608
11-(furan-2-yl)-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
CID 2818965

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylfuran-3-yl)-12-[(2-methylpyrimidin-4-yl)methyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 5-(2-methylfuran-3-yl)-12-[(2-methylpyrimidin-4-yl)methyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 46960565) is 5-(2-methylfuran-3-yl)-12-[(2-methylpyrimidin-4-yl)methyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 5-(2-methylfuran-3-yl)-12-[(2-methylpyrimidin-4-yl)methyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 5-(2-methylfuran-3-yl)-12-[(2-methylpyrimidin-4-yl)methyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is Cc1nccc(CN2CCc3c(nc4cc(-c5ccoc5C)[nH]n4c3=O)C2)n1.
What is the InChIKey of 5-(2-methylfuran-3-yl)-12-[(2-methylpyrimidin-4-yl)methyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is WIPZQPKQROADSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2/c1-12-15(5-8-28-12)17-9-19-23-18-11-25(10-14-3-6-21-13(2)22-14)7-4-16(18)20(27)26(19)24-17/h3,5-6,8-9,24H,4,7,10-11H2,1-2H3.
What are the key properties of 5-(2-methylfuran-3-yl)-12-[(2-methylpyrimidin-4-yl)methyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
5-(2-methylfuran-3-yl)-12-[(2-methylpyrimidin-4-yl)methyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 376.42 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylfuran-3-yl)-12-[(2-methylpyrimidin-4-yl)methyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 46960565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).