4-(3,4-dimethylphenyl)-6-[3-(2-morpholin-4-ylethylamino)propyl]pyrimidine-2-carbonitrile

C22H29N5O — CID 69045520

IUPAC4-(3,4-dimethylphenyl)-6-[3-(2-morpholin-4-ylethylamino)propyl]pyrimidine-2-carbonitrile
SMILESCc1ccc(-c2cc(CCCNCCN3CCOCC3)nc(C#N)n2)cc1C
InChIInChI=1S/C22H29N5O/c1-17-5-6-19(14-18(17)2)21-15-20(25-22(16-23)26-21)4-3-7-24-8-9-27-10-12-28-13-11-27/h5-6,14-15,24H,3-4,7-13H2,1-2H3
InChIKeyNWLRDZHHEPSVEF-UHFFFAOYSA-N
MW379.51 g/mol
LogP2.49
Rot. Bonds8

About 4-(3,4-dimethylphenyl)-6-[3-(2-morpholin-4-ylethylamino)propyl]pyrimidine-2-carbonitrile

4-(3,4-dimethylphenyl)-6-[3-(2-morpholin-4-ylethylamino)propyl]pyrimidine-2-carbonitrile (PubChem CID 69045520) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)-6-[3-(2-morpholin-4-ylethylamino)propyl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)-6-[3-(2-morpholin-4-ylethylamino)propyl]pyrimidine-2-carbonitrile
PubChem CID69045520
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC Name4-(3,4-dimethylphenyl)-6-[3-(2-morpholin-4-ylethylamino)propyl]pyrimidine-2-carbonitrile
SMILESCc1ccc(-c2cc(CCCNCCN3CCOCC3)nc(C#N)n2)cc1C
InChIInChI=1S/C22H29N5O/c1-17-5-6-19(14-18(17)2)21-15-20(25-22(16-23)26-21)4-3-7-24-8-9-27-10-12-28-13-11-27/h5-6,14-15,24H,3-4,7-13H2,1-2H3
InChIKeyNWLRDZHHEPSVEF-UHFFFAOYSA-N
XLogP2.49
TPSA74.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenyl)-6-[3-(2-morpholin-4-ylethylamino)propyl]pyrimidine-2-carbonitrile?
The IUPAC name of 4-(3,4-dimethylphenyl)-6-[3-(2-morpholin-4-ylethylamino)propyl]pyrimidine-2-carbonitrile (CID 69045520) is 4-(3,4-dimethylphenyl)-6-[3-(2-morpholin-4-ylethylamino)propyl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-(3,4-dimethylphenyl)-6-[3-(2-morpholin-4-ylethylamino)propyl]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-(3,4-dimethylphenyl)-6-[3-(2-morpholin-4-ylethylamino)propyl]pyrimidine-2-carbonitrile is Cc1ccc(-c2cc(CCCNCCN3CCOCC3)nc(C#N)n2)cc1C.
What is the InChIKey of 4-(3,4-dimethylphenyl)-6-[3-(2-morpholin-4-ylethylamino)propyl]pyrimidine-2-carbonitrile?
The InChIKey is NWLRDZHHEPSVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O/c1-17-5-6-19(14-18(17)2)21-15-20(25-22(16-23)26-21)4-3-7-24-8-9-27-10-12-28-13-11-27/h5-6,14-15,24H,3-4,7-13H2,1-2H3.
What are the key properties of 4-(3,4-dimethylphenyl)-6-[3-(2-morpholin-4-ylethylamino)propyl]pyrimidine-2-carbonitrile?
4-(3,4-dimethylphenyl)-6-[3-(2-morpholin-4-ylethylamino)propyl]pyrimidine-2-carbonitrile has a molecular weight of 379.51 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenyl)-6-[3-(2-morpholin-4-ylethylamino)propyl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 69045520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).