3-methyl-1-[5-[[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]methyl]pyrimidin-2-yl]pyrazole-4-carbonitrile

C21H20N6O2 — CID 166852696

IUPAC3-methyl-1-[5-[[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]methyl]pyrimidin-2-yl]pyrazole-4-carbonitrile
SMILESCc1nn(-c2ncc(CNCCc3ccc4c(c3C)COC4=O)cn2)cc1C#N
InChIInChI=1S/C21H20N6O2/c1-13-16(3-4-18-19(13)12-29-20(18)28)5-6-23-8-15-9-24-21(25-10-15)27-11-17(7-22)14(2)26-27/h3-4,9-11,23H,5-6,8,12H2,1-2H3
InChIKeyDAKROCJKXOXDLA-UHFFFAOYSA-N
MW388.43 g/mol
LogP2.15
Rot. Bonds6

About 3-methyl-1-[5-[[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]methyl]pyrimidin-2-yl]pyrazole-4-carbonitrile

3-methyl-1-[5-[[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]methyl]pyrimidin-2-yl]pyrazole-4-carbonitrile (PubChem CID 166852696) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 3-methyl-1-[5-[[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]methyl]pyrimidin-2-yl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-1-[5-[[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]methyl]pyrimidin-2-yl]pyrazole-4-carbonitrile
PubChem CID166852696
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC Name3-methyl-1-[5-[[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]methyl]pyrimidin-2-yl]pyrazole-4-carbonitrile
SMILESCc1nn(-c2ncc(CNCCc3ccc4c(c3C)COC4=O)cn2)cc1C#N
InChIInChI=1S/C21H20N6O2/c1-13-16(3-4-18-19(13)12-29-20(18)28)5-6-23-8-15-9-24-21(25-10-15)27-11-17(7-22)14(2)26-27/h3-4,9-11,23H,5-6,8,12H2,1-2H3
InChIKeyDAKROCJKXOXDLA-UHFFFAOYSA-N
XLogP2.15
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[5-[[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]methyl]pyrimidin-2-yl]pyrazole-4-carbonitrile?
The IUPAC name of 3-methyl-1-[5-[[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]methyl]pyrimidin-2-yl]pyrazole-4-carbonitrile (CID 166852696) is 3-methyl-1-[5-[[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]methyl]pyrimidin-2-yl]pyrazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-1-[5-[[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]methyl]pyrimidin-2-yl]pyrazole-4-carbonitrile?
The canonical SMILES for 3-methyl-1-[5-[[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]methyl]pyrimidin-2-yl]pyrazole-4-carbonitrile is Cc1nn(-c2ncc(CNCCc3ccc4c(c3C)COC4=O)cn2)cc1C#N.
What is the InChIKey of 3-methyl-1-[5-[[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]methyl]pyrimidin-2-yl]pyrazole-4-carbonitrile?
The InChIKey is DAKROCJKXOXDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2/c1-13-16(3-4-18-19(13)12-29-20(18)28)5-6-23-8-15-9-24-21(25-10-15)27-11-17(7-22)14(2)26-27/h3-4,9-11,23H,5-6,8,12H2,1-2H3.
What are the key properties of 3-methyl-1-[5-[[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]methyl]pyrimidin-2-yl]pyrazole-4-carbonitrile?
3-methyl-1-[5-[[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]methyl]pyrimidin-2-yl]pyrazole-4-carbonitrile has a molecular weight of 388.43 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[5-[[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]methyl]pyrimidin-2-yl]pyrazole-4-carbonitrile is sourced from PubChem (CID 166852696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).