5-(2,3-dichlorophenyl)-6-methyl-2-(3-oxospiro[1H-indene-2,4'-piperidine]-1'-yl)pyrimidine-4-carbonitrile

C25H20Cl2N4O — CID 155089463

IUPAC5-(2,3-dichlorophenyl)-6-methyl-2-(3-oxospiro[1H-indene-2,4'-piperidine]-1'-yl)pyrimidine-4-carbonitrile
SMILESCc1nc(N2CCC3(CC2)Cc2ccccc2C3=O)nc(C#N)c1-c1cccc(Cl)c1Cl
InChIInChI=1S/C25H20Cl2N4O/c1-15-21(18-7-4-8-19(26)22(18)27)20(14-28)30-24(29-15)31-11-9-25(10-12-31)13-16-5-2-3-6-17(16)23(25)32/h2-8H,9-13H2,1H3
InChIKeyUNFXIMAHZQAOEO-UHFFFAOYSA-N
MW463.37 g/mol
LogP5.66
Rot. Bonds2

About 5-(2,3-dichlorophenyl)-6-methyl-2-(3-oxospiro[1H-indene-2,4'-piperidine]-1'-yl)pyrimidine-4-carbonitrile

5-(2,3-dichlorophenyl)-6-methyl-2-(3-oxospiro[1H-indene-2,4'-piperidine]-1'-yl)pyrimidine-4-carbonitrile (PubChem CID 155089463) has the molecular formula C25H20Cl2N4O and a molecular weight of 463.37 g/mol. Its IUPAC name is 5-(2,3-dichlorophenyl)-6-methyl-2-(3-oxospiro[1H-indene-2,4'-piperidine]-1'-yl)pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name5-(2,3-dichlorophenyl)-6-methyl-2-(3-oxospiro[1H-indene-2,4'-piperidine]-1'-yl)pyrimidine-4-carbonitrile
PubChem CID155089463
Molecular FormulaC25H20Cl2N4O
Molecular Weight463.37 g/mol
Exact Mass462.10
IUPAC Name5-(2,3-dichlorophenyl)-6-methyl-2-(3-oxospiro[1H-indene-2,4'-piperidine]-1'-yl)pyrimidine-4-carbonitrile
SMILESCc1nc(N2CCC3(CC2)Cc2ccccc2C3=O)nc(C#N)c1-c1cccc(Cl)c1Cl
InChIInChI=1S/C25H20Cl2N4O/c1-15-21(18-7-4-8-19(26)22(18)27)20(14-28)30-24(29-15)31-11-9-25(10-12-31)13-16-5-2-3-6-17(16)23(25)32/h2-8H,9-13H2,1H3
InChIKeyUNFXIMAHZQAOEO-UHFFFAOYSA-N
XLogP5.66
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.37
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dichlorophenyl)-6-methyl-2-(3-oxospiro[1H-indene-2,4'-piperidine]-1'-yl)pyrimidine-4-carbonitrile?
The IUPAC name of 5-(2,3-dichlorophenyl)-6-methyl-2-(3-oxospiro[1H-indene-2,4'-piperidine]-1'-yl)pyrimidine-4-carbonitrile (CID 155089463) is 5-(2,3-dichlorophenyl)-6-methyl-2-(3-oxospiro[1H-indene-2,4'-piperidine]-1'-yl)pyrimidine-4-carbonitrile.
What is the SMILES notation for 5-(2,3-dichlorophenyl)-6-methyl-2-(3-oxospiro[1H-indene-2,4'-piperidine]-1'-yl)pyrimidine-4-carbonitrile?
The canonical SMILES for 5-(2,3-dichlorophenyl)-6-methyl-2-(3-oxospiro[1H-indene-2,4'-piperidine]-1'-yl)pyrimidine-4-carbonitrile is Cc1nc(N2CCC3(CC2)Cc2ccccc2C3=O)nc(C#N)c1-c1cccc(Cl)c1Cl.
What is the InChIKey of 5-(2,3-dichlorophenyl)-6-methyl-2-(3-oxospiro[1H-indene-2,4'-piperidine]-1'-yl)pyrimidine-4-carbonitrile?
The InChIKey is UNFXIMAHZQAOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N4O/c1-15-21(18-7-4-8-19(26)22(18)27)20(14-28)30-24(29-15)31-11-9-25(10-12-31)13-16-5-2-3-6-17(16)23(25)32/h2-8H,9-13H2,1H3.
What are the key properties of 5-(2,3-dichlorophenyl)-6-methyl-2-(3-oxospiro[1H-indene-2,4'-piperidine]-1'-yl)pyrimidine-4-carbonitrile?
5-(2,3-dichlorophenyl)-6-methyl-2-(3-oxospiro[1H-indene-2,4'-piperidine]-1'-yl)pyrimidine-4-carbonitrile has a molecular weight of 463.37 g/mol, XLogP of 5.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dichlorophenyl)-6-methyl-2-(3-oxospiro[1H-indene-2,4'-piperidine]-1'-yl)pyrimidine-4-carbonitrile is sourced from PubChem (CID 155089463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).