3-[5-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]benzonitrile

C27H28N6O — CID 130201241

IUPAC3-[5-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]benzonitrile
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(c1cnc(-c3cccc(C#N)c3)nc1)C(=O)N2
InChIInChI=1S/C27H28N6O/c1-32(2)27(22-9-4-3-5-10-22)13-11-26(12-14-27)19-33(25(34)31-26)23-17-29-24(30-18-23)21-8-6-7-20(15-21)16-28/h3-10,15,17-18H,11-14,19H2,1-2H3,(H,31,34)
InChIKeyBCBOKFDMKLFZJQ-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.31
Rot. Bonds4

About 3-[5-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]benzonitrile

3-[5-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]benzonitrile (PubChem CID 130201241) has the molecular formula C27H28N6O and a molecular weight of 452.56 g/mol. Its IUPAC name is 3-[5-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]benzonitrile
PubChem CID130201241
Molecular FormulaC27H28N6O
Molecular Weight452.56 g/mol
Exact Mass452.23
IUPAC Name3-[5-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]benzonitrile
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(c1cnc(-c3cccc(C#N)c3)nc1)C(=O)N2
InChIInChI=1S/C27H28N6O/c1-32(2)27(22-9-4-3-5-10-22)13-11-26(12-14-27)19-33(25(34)31-26)23-17-29-24(30-18-23)21-8-6-7-20(15-21)16-28/h3-10,15,17-18H,11-14,19H2,1-2H3,(H,31,34)
InChIKeyBCBOKFDMKLFZJQ-UHFFFAOYSA-N
XLogP4.31
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 3-[5-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]benzonitrile (CID 130201241) is 3-[5-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 3-[5-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 3-[5-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]benzonitrile is CN(C)C1(c2ccccc2)CCC2(CC1)CN(c1cnc(-c3cccc(C#N)c3)nc1)C(=O)N2.
What is the InChIKey of 3-[5-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]benzonitrile?
The InChIKey is BCBOKFDMKLFZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O/c1-32(2)27(22-9-4-3-5-10-22)13-11-26(12-14-27)19-33(25(34)31-26)23-17-29-24(30-18-23)21-8-6-7-20(15-21)16-28/h3-10,15,17-18H,11-14,19H2,1-2H3,(H,31,34).
What are the key properties of 3-[5-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]benzonitrile?
3-[5-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]benzonitrile has a molecular weight of 452.56 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 130201241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).