4-[2,2-dimethylpropyl-[[4-[3-(4-oxopiperidin-1-yl)propyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile

C25H33N5O — CID 10342037

IUPAC4-[2,2-dimethylpropyl-[[4-[3-(4-oxopiperidin-1-yl)propyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile
SMILESCC(C)(C)CN(Cc1ccc(CCCN2CCC(=O)CC2)cc1)c1ccnc(C#N)n1
InChIInChI=1S/C25H33N5O/c1-25(2,3)19-30(24-10-13-27-23(17-26)28-24)18-21-8-6-20(7-9-21)5-4-14-29-15-11-22(31)12-16-29/h6-10,13H,4-5,11-12,14-16,18-19H2,1-3H3
InChIKeyIZEXTBSKMBIXII-UHFFFAOYSA-N
MW419.57 g/mol
LogP4.00
Rot. Bonds8

About 4-[2,2-dimethylpropyl-[[4-[3-(4-oxopiperidin-1-yl)propyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile

4-[2,2-dimethylpropyl-[[4-[3-(4-oxopiperidin-1-yl)propyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile (PubChem CID 10342037) has the molecular formula C25H33N5O and a molecular weight of 419.57 g/mol. Its IUPAC name is 4-[2,2-dimethylpropyl-[[4-[3-(4-oxopiperidin-1-yl)propyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[2,2-dimethylpropyl-[[4-[3-(4-oxopiperidin-1-yl)propyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile
PubChem CID10342037
Molecular FormulaC25H33N5O
Molecular Weight419.57 g/mol
Exact Mass419.27
IUPAC Name4-[2,2-dimethylpropyl-[[4-[3-(4-oxopiperidin-1-yl)propyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile
SMILESCC(C)(C)CN(Cc1ccc(CCCN2CCC(=O)CC2)cc1)c1ccnc(C#N)n1
InChIInChI=1S/C25H33N5O/c1-25(2,3)19-30(24-10-13-27-23(17-26)28-24)18-21-8-6-20(7-9-21)5-4-14-29-15-11-22(31)12-16-29/h6-10,13H,4-5,11-12,14-16,18-19H2,1-3H3
InChIKeyIZEXTBSKMBIXII-UHFFFAOYSA-N
XLogP4.00
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2,2-dimethylpropyl-[[4-[3-(4-oxopiperidin-1-yl)propyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile?
The IUPAC name of 4-[2,2-dimethylpropyl-[[4-[3-(4-oxopiperidin-1-yl)propyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile (CID 10342037) is 4-[2,2-dimethylpropyl-[[4-[3-(4-oxopiperidin-1-yl)propyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[2,2-dimethylpropyl-[[4-[3-(4-oxopiperidin-1-yl)propyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[2,2-dimethylpropyl-[[4-[3-(4-oxopiperidin-1-yl)propyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile is CC(C)(C)CN(Cc1ccc(CCCN2CCC(=O)CC2)cc1)c1ccnc(C#N)n1.
What is the InChIKey of 4-[2,2-dimethylpropyl-[[4-[3-(4-oxopiperidin-1-yl)propyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile?
The InChIKey is IZEXTBSKMBIXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O/c1-25(2,3)19-30(24-10-13-27-23(17-26)28-24)18-21-8-6-20(7-9-21)5-4-14-29-15-11-22(31)12-16-29/h6-10,13H,4-5,11-12,14-16,18-19H2,1-3H3.
What are the key properties of 4-[2,2-dimethylpropyl-[[4-[3-(4-oxopiperidin-1-yl)propyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile?
4-[2,2-dimethylpropyl-[[4-[3-(4-oxopiperidin-1-yl)propyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile has a molecular weight of 419.57 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-dimethylpropyl-[[4-[3-(4-oxopiperidin-1-yl)propyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile is sourced from PubChem (CID 10342037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).