4-N-(3,5-dimethylphenyl)-6-methyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine

C23H27N5 — CID 112928292

IUPAC4-N-(3,5-dimethylphenyl)-6-methyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
SMILESCc1cc(C)cc(Nc2cc(C)nc(Nc3ccc(N4CCCC4)cc3)n2)c1
InChIInChI=1S/C23H27N5/c1-16-12-17(2)14-20(13-16)25-22-15-18(3)24-23(27-22)26-19-6-8-21(9-7-19)28-10-4-5-11-28/h6-9,12-15H,4-5,10-11H2,1-3H3,(H2,24,25,26,27)
InChIKeyDGPDNXREVGXWMA-UHFFFAOYSA-N
MW373.50 g/mol
LogP5.49
Rot. Bonds5

About 4-N-(3,5-dimethylphenyl)-6-methyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine

4-N-(3,5-dimethylphenyl)-6-methyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine (PubChem CID 112928292) has the molecular formula C23H27N5 and a molecular weight of 373.50 g/mol. Its IUPAC name is 4-N-(3,5-dimethylphenyl)-6-methyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3,5-dimethylphenyl)-6-methyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
PubChem CID112928292
Molecular FormulaC23H27N5
Molecular Weight373.50 g/mol
Exact Mass373.23
IUPAC Name4-N-(3,5-dimethylphenyl)-6-methyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
SMILESCc1cc(C)cc(Nc2cc(C)nc(Nc3ccc(N4CCCC4)cc3)n2)c1
InChIInChI=1S/C23H27N5/c1-16-12-17(2)14-20(13-16)25-22-15-18(3)24-23(27-22)26-19-6-8-21(9-7-19)28-10-4-5-11-28/h6-9,12-15H,4-5,10-11H2,1-3H3,(H2,24,25,26,27)
InChIKeyDGPDNXREVGXWMA-UHFFFAOYSA-N
XLogP5.49
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.50
LogP ≤ 55.49
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

6-methyl-2-N-(3-methylphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112927291
2-N-(4-ethylphenyl)-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112928742
2-hydrazinyl-6-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-4-amine
CID 80906686
4-N-(3-chlorophenyl)-6-methyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112929721
2-N-(4-ethoxyphenyl)-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112930929
6-methyl-2-N-(5-methyl-1,2-oxazol-3-yl)-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112931774
6-methyl-2-N-(5-methyl-1,2-oxazol-3-yl)-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112931796
4-N-(2-chlorophenyl)-6-methyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112929622
2-N-cyclopentyl-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112909930
4-N-(2-chlorophenyl)-6-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112929623
6-methyl-N-(4-piperidin-1-ylphenyl)-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 112909558
2-N-benzyl-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112915742

Frequently Asked Questions

What is the IUPAC name of 4-N-(3,5-dimethylphenyl)-6-methyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3,5-dimethylphenyl)-6-methyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine (CID 112928292) is 4-N-(3,5-dimethylphenyl)-6-methyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3,5-dimethylphenyl)-6-methyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3,5-dimethylphenyl)-6-methyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine is Cc1cc(C)cc(Nc2cc(C)nc(Nc3ccc(N4CCCC4)cc3)n2)c1.
What is the InChIKey of 4-N-(3,5-dimethylphenyl)-6-methyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
The InChIKey is DGPDNXREVGXWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5/c1-16-12-17(2)14-20(13-16)25-22-15-18(3)24-23(27-22)26-19-6-8-21(9-7-19)28-10-4-5-11-28/h6-9,12-15H,4-5,10-11H2,1-3H3,(H2,24,25,26,27).
What are the key properties of 4-N-(3,5-dimethylphenyl)-6-methyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
4-N-(3,5-dimethylphenyl)-6-methyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine has a molecular weight of 373.50 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3,5-dimethylphenyl)-6-methyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112928292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).