4-[benzyl(2,2-dimethylpropyl)amino]pyrimidine-2-carbonitrile

C17H20N4 — CID 25008106

IUPAC4-[benzyl(2,2-dimethylpropyl)amino]pyrimidine-2-carbonitrile
SMILESCC(C)(C)CN(Cc1ccccc1)c1ccnc(C#N)n1
InChIInChI=1S/C17H20N4/c1-17(2,3)13-21(12-14-7-5-4-6-8-14)16-9-10-19-15(11-18)20-16/h4-10H,12-13H2,1-3H3
InChIKeyOBQRXUXIAHCBPH-UHFFFAOYSA-N
MW280.38 g/mol
LogP3.40
Rot. Bonds4

About 4-[benzyl(2,2-dimethylpropyl)amino]pyrimidine-2-carbonitrile

4-[benzyl(2,2-dimethylpropyl)amino]pyrimidine-2-carbonitrile (PubChem CID 25008106) has the molecular formula C17H20N4 and a molecular weight of 280.38 g/mol. Its IUPAC name is 4-[benzyl(2,2-dimethylpropyl)amino]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[benzyl(2,2-dimethylpropyl)amino]pyrimidine-2-carbonitrile
PubChem CID25008106
Molecular FormulaC17H20N4
Molecular Weight280.38 g/mol
Exact Mass280.17
IUPAC Name4-[benzyl(2,2-dimethylpropyl)amino]pyrimidine-2-carbonitrile
SMILESCC(C)(C)CN(Cc1ccccc1)c1ccnc(C#N)n1
InChIInChI=1S/C17H20N4/c1-17(2,3)13-21(12-14-7-5-4-6-8-14)16-9-10-19-15(11-18)20-16/h4-10H,12-13H2,1-3H3
InChIKeyOBQRXUXIAHCBPH-UHFFFAOYSA-N
XLogP3.40
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.38
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(2,2-dimethylpropyl)amino]pyrimidine-2-carbonitrile?
The IUPAC name of 4-[benzyl(2,2-dimethylpropyl)amino]pyrimidine-2-carbonitrile (CID 25008106) is 4-[benzyl(2,2-dimethylpropyl)amino]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[benzyl(2,2-dimethylpropyl)amino]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[benzyl(2,2-dimethylpropyl)amino]pyrimidine-2-carbonitrile is CC(C)(C)CN(Cc1ccccc1)c1ccnc(C#N)n1.
What is the InChIKey of 4-[benzyl(2,2-dimethylpropyl)amino]pyrimidine-2-carbonitrile?
The InChIKey is OBQRXUXIAHCBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4/c1-17(2,3)13-21(12-14-7-5-4-6-8-14)16-9-10-19-15(11-18)20-16/h4-10H,12-13H2,1-3H3.
What are the key properties of 4-[benzyl(2,2-dimethylpropyl)amino]pyrimidine-2-carbonitrile?
4-[benzyl(2,2-dimethylpropyl)amino]pyrimidine-2-carbonitrile has a molecular weight of 280.38 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(2,2-dimethylpropyl)amino]pyrimidine-2-carbonitrile is sourced from PubChem (CID 25008106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).