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

C25H20Cl2N4O — CID 155089447

IUPAC5-(2,3-dichlorophenyl)-6-methyl-2-(3-oxospiro[1H-indene-2,4'-piperidine]-1-yl)pyrimidine-4-carbonitrile
SMILESCc1nc(C2c3ccccc3C(=O)C23CCNCC3)nc(C#N)c1-c1cccc(Cl)c1Cl
InChIInChI=1S/C25H20Cl2N4O/c1-14-20(17-7-4-8-18(26)22(17)27)19(13-28)31-24(30-14)21-15-5-2-3-6-16(15)23(32)25(21)9-11-29-12-10-25/h2-8,21,29H,9-12H2,1H3
InChIKeyUYRNBPYPLRWTBU-UHFFFAOYSA-N
MW463.37 g/mol
LogP5.33
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 155089447) 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 CID155089447
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(C2c3ccccc3C(=O)C23CCNCC3)nc(C#N)c1-c1cccc(Cl)c1Cl
InChIInChI=1S/C25H20Cl2N4O/c1-14-20(17-7-4-8-18(26)22(17)27)19(13-28)31-24(30-14)21-15-5-2-3-6-16(15)23(32)25(21)9-11-29-12-10-25/h2-8,21,29H,9-12H2,1H3
InChIKeyUYRNBPYPLRWTBU-UHFFFAOYSA-N
XLogP5.33
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.37
LogP ≤ 55.33
H-Bond Donors ≤ 51
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 155089447) 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(C2c3ccccc3C(=O)C23CCNCC3)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 UYRNBPYPLRWTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N4O/c1-14-20(17-7-4-8-18(26)22(17)27)19(13-28)31-24(30-14)21-15-5-2-3-6-16(15)23(32)25(21)9-11-29-12-10-25/h2-8,21,29H,9-12H2,1H3.
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 5.33, 2 rotatable bonds, 1 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 155089447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).