4-[3-(1-azabicyclo[2.2.2]octan-2-ylamino)propyl]-6-(3,4-dimethylphenyl)pyrimidine-2-carbonitrile

C23H29N5 — CID 69047389

IUPAC4-[3-(1-azabicyclo[2.2.2]octan-2-ylamino)propyl]-6-(3,4-dimethylphenyl)pyrimidine-2-carbonitrile
SMILESCc1ccc(-c2cc(CCCNC3CC4CCN3CC4)nc(C#N)n2)cc1C
InChIInChI=1S/C23H29N5/c1-16-5-6-19(12-17(16)2)21-14-20(26-22(15-24)27-21)4-3-9-25-23-13-18-7-10-28(23)11-8-18/h5-6,12,14,18,23,25H,3-4,7-11,13H2,1-2H3
InChIKeyUTZYJUUCLCJPPK-UHFFFAOYSA-N
MW375.52 g/mol
LogP3.60
Rot. Bonds6

About 4-[3-(1-azabicyclo[2.2.2]octan-2-ylamino)propyl]-6-(3,4-dimethylphenyl)pyrimidine-2-carbonitrile

4-[3-(1-azabicyclo[2.2.2]octan-2-ylamino)propyl]-6-(3,4-dimethylphenyl)pyrimidine-2-carbonitrile (PubChem CID 69047389) has the molecular formula C23H29N5 and a molecular weight of 375.52 g/mol. Its IUPAC name is 4-[3-(1-azabicyclo[2.2.2]octan-2-ylamino)propyl]-6-(3,4-dimethylphenyl)pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[3-(1-azabicyclo[2.2.2]octan-2-ylamino)propyl]-6-(3,4-dimethylphenyl)pyrimidine-2-carbonitrile
PubChem CID69047389
Molecular FormulaC23H29N5
Molecular Weight375.52 g/mol
Exact Mass375.24
IUPAC Name4-[3-(1-azabicyclo[2.2.2]octan-2-ylamino)propyl]-6-(3,4-dimethylphenyl)pyrimidine-2-carbonitrile
SMILESCc1ccc(-c2cc(CCCNC3CC4CCN3CC4)nc(C#N)n2)cc1C
InChIInChI=1S/C23H29N5/c1-16-5-6-19(12-17(16)2)21-14-20(26-22(15-24)27-21)4-3-9-25-23-13-18-7-10-28(23)11-8-18/h5-6,12,14,18,23,25H,3-4,7-11,13H2,1-2H3
InChIKeyUTZYJUUCLCJPPK-UHFFFAOYSA-N
XLogP3.60
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[3-(1-azabicyclo[2.2.2]octan-2-ylamino)propyl]-6-(3,4-dimethylphenyl)pyrimidine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3,4-dimethylphenyl)-6-[3-(propan-2-ylamino)propyl]pyrimidine-2-carbonitrile
CID 69047729
4-(3,4-dimethylphenyl)-6-[3-(2-morpholin-4-ylethylamino)propyl]pyrimidine-2-carbonitrile
CID 69045520
1-[3-[2-cyano-6-(3,4-dimethylphenyl)pyrimidin-4-yl]propyl]-1-ethylurea
CID 69283982
4-[3-[methyl-(1-methylpiperidin-4-yl)amino]propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
CID 11524537
6-(3,4-dimethylphenyl)-2-methylpyrimidine-4-carbonitrile
CID 116857855
4-(3-methyl-5-sulfanylphenyl)-6-(3-piperidin-1-ylpropyl)pyrimidine-2-carbonitrile
CID 70973377
4-(3-pyrrolidin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
CID 69046496
4-(3-piperidin-1-ylpropyl)-6-(2,4,5-trifluoro-3-methylphenyl)pyrimidine-2-carbonitrile
CID 87765886
4-[3-(azepan-1-yl)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
CID 69047776
4-(3-chloro-4-fluorophenyl)-6-propylpyrimidine-2-carbonitrile
CID 69047818
3-[6-(3,4-dimethylphenyl)-2-methylsulfonylpyrimidin-4-yl]propan-1-ol
CID 69047064
4-(3-piperazin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
CID 69046249

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-azabicyclo[2.2.2]octan-2-ylamino)propyl]-6-(3,4-dimethylphenyl)pyrimidine-2-carbonitrile?
The IUPAC name of 4-[3-(1-azabicyclo[2.2.2]octan-2-ylamino)propyl]-6-(3,4-dimethylphenyl)pyrimidine-2-carbonitrile (CID 69047389) is 4-[3-(1-azabicyclo[2.2.2]octan-2-ylamino)propyl]-6-(3,4-dimethylphenyl)pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[3-(1-azabicyclo[2.2.2]octan-2-ylamino)propyl]-6-(3,4-dimethylphenyl)pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[3-(1-azabicyclo[2.2.2]octan-2-ylamino)propyl]-6-(3,4-dimethylphenyl)pyrimidine-2-carbonitrile is Cc1ccc(-c2cc(CCCNC3CC4CCN3CC4)nc(C#N)n2)cc1C.
What is the InChIKey of 4-[3-(1-azabicyclo[2.2.2]octan-2-ylamino)propyl]-6-(3,4-dimethylphenyl)pyrimidine-2-carbonitrile?
The InChIKey is UTZYJUUCLCJPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5/c1-16-5-6-19(12-17(16)2)21-14-20(26-22(15-24)27-21)4-3-9-25-23-13-18-7-10-28(23)11-8-18/h5-6,12,14,18,23,25H,3-4,7-11,13H2,1-2H3.
What are the key properties of 4-[3-(1-azabicyclo[2.2.2]octan-2-ylamino)propyl]-6-(3,4-dimethylphenyl)pyrimidine-2-carbonitrile?
4-[3-(1-azabicyclo[2.2.2]octan-2-ylamino)propyl]-6-(3,4-dimethylphenyl)pyrimidine-2-carbonitrile has a molecular weight of 375.52 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-azabicyclo[2.2.2]octan-2-ylamino)propyl]-6-(3,4-dimethylphenyl)pyrimidine-2-carbonitrile is sourced from PubChem (CID 69047389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).