2-N-(4-ethylphenyl)-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine

C23H27N5 — CID 112928742

IUPAC2-N-(4-ethylphenyl)-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
SMILESCCc1ccc(Nc2nc(C)cc(Nc3ccc(N4CCCC4)cc3)n2)cc1
InChIInChI=1S/C23H27N5/c1-3-18-6-8-20(9-7-18)26-23-24-17(2)16-22(27-23)25-19-10-12-21(13-11-19)28-14-4-5-15-28/h6-13,16H,3-5,14-15H2,1-2H3,(H2,24,25,26,27)
InChIKeyCAUKQUCVMMQNRB-UHFFFAOYSA-N
MW373.50 g/mol
LogP5.43
Rot. Bonds6

About 2-N-(4-ethylphenyl)-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine

2-N-(4-ethylphenyl)-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine (PubChem CID 112928742) has the molecular formula C23H27N5 and a molecular weight of 373.50 g/mol. Its IUPAC name is 2-N-(4-ethylphenyl)-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-ethylphenyl)-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
PubChem CID112928742
Molecular FormulaC23H27N5
Molecular Weight373.50 g/mol
Exact Mass373.23
IUPAC Name2-N-(4-ethylphenyl)-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
SMILESCCc1ccc(Nc2nc(C)cc(Nc3ccc(N4CCCC4)cc3)n2)cc1
InChIInChI=1S/C23H27N5/c1-3-18-6-8-20(9-7-18)26-23-24-17(2)16-22(27-23)25-19-10-12-21(13-11-19)28-14-4-5-15-28/h6-13,16H,3-5,14-15H2,1-2H3,(H2,24,25,26,27)
InChIKeyCAUKQUCVMMQNRB-UHFFFAOYSA-N
XLogP5.43
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.50
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-N-(3,5-dimethylphenyl)-6-methyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112928292
2-N-(4-ethoxyphenyl)-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112930929
2-hydrazinyl-6-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-4-amine
CID 80906686
6-methyl-2-N-(3-methylphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112927291
2-N-benzyl-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112915742
4-N-(3-chlorophenyl)-6-methyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112929721
6-methyl-2-N-(5-methyl-1,2-oxazol-3-yl)-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112931774
2-N-(4-chlorophenyl)-4-N-(4-ethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112928668
4-N-(4-chlorophenyl)-2-N-(4-ethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112928718
2-N-(4-bromophenyl)-4-N-(4-ethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112928671
6-methyl-2-N-pentyl-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112925545
4-N-(2-chlorophenyl)-6-methyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112929622

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-ethylphenyl)-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-ethylphenyl)-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine (CID 112928742) is 2-N-(4-ethylphenyl)-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-ethylphenyl)-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-ethylphenyl)-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine is CCc1ccc(Nc2nc(C)cc(Nc3ccc(N4CCCC4)cc3)n2)cc1.
What is the InChIKey of 2-N-(4-ethylphenyl)-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
The InChIKey is CAUKQUCVMMQNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5/c1-3-18-6-8-20(9-7-18)26-23-24-17(2)16-22(27-23)25-19-10-12-21(13-11-19)28-14-4-5-15-28/h6-13,16H,3-5,14-15H2,1-2H3,(H2,24,25,26,27).
What are the key properties of 2-N-(4-ethylphenyl)-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
2-N-(4-ethylphenyl)-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine has a molecular weight of 373.50 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-ethylphenyl)-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112928742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).