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

C23H27N5O — CID 112930929

IUPAC2-N-(4-ethoxyphenyl)-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
SMILESCCOc1ccc(Nc2nc(C)cc(Nc3ccc(N4CCCC4)cc3)n2)cc1
InChIInChI=1S/C23H27N5O/c1-3-29-21-12-8-19(9-13-21)26-23-24-17(2)16-22(27-23)25-18-6-10-20(11-7-18)28-14-4-5-15-28/h6-13,16H,3-5,14-15H2,1-2H3,(H2,24,25,26,27)
InChIKeyYVTMGLCKUHHYAU-UHFFFAOYSA-N
MW389.50 g/mol
LogP5.27
Rot. Bonds7

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

2-N-(4-ethoxyphenyl)-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine (PubChem CID 112930929) has the molecular formula C23H27N5O and a molecular weight of 389.50 g/mol. Its IUPAC name is 2-N-(4-ethoxyphenyl)-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-ethoxyphenyl)-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
PubChem CID112930929
Molecular FormulaC23H27N5O
Molecular Weight389.50 g/mol
Exact Mass389.22
IUPAC Name2-N-(4-ethoxyphenyl)-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
SMILESCCOc1ccc(Nc2nc(C)cc(Nc3ccc(N4CCCC4)cc3)n2)cc1
InChIInChI=1S/C23H27N5O/c1-3-29-21-12-8-19(9-13-21)26-23-24-17(2)16-22(27-23)25-18-6-10-20(11-7-18)28-14-4-5-15-28/h6-13,16H,3-5,14-15H2,1-2H3,(H2,24,25,26,27)
InChIKeyYVTMGLCKUHHYAU-UHFFFAOYSA-N
XLogP5.27
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-N-(4-ethylphenyl)-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112928742
4-N-(3,5-dimethylphenyl)-6-methyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112928292
2-hydrazinyl-6-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-4-amine
CID 80906686
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-(3-methylphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112927291
6-methyl-2-N-(5-methyl-1,2-oxazol-3-yl)-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112931796
2-N-cyclopentyl-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112909930
4-N-(3-chlorophenyl)-6-methyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112929721
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
2-N-benzyl-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112915742
2-N-(4-ethoxyphenyl)-6-methyl-4-N-propylpyrimidine-2,4-diamine
CID 112906938

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-ethoxyphenyl)-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-ethoxyphenyl)-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine (CID 112930929) is 2-N-(4-ethoxyphenyl)-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-ethoxyphenyl)-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-ethoxyphenyl)-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine is CCOc1ccc(Nc2nc(C)cc(Nc3ccc(N4CCCC4)cc3)n2)cc1.
What is the InChIKey of 2-N-(4-ethoxyphenyl)-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
The InChIKey is YVTMGLCKUHHYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O/c1-3-29-21-12-8-19(9-13-21)26-23-24-17(2)16-22(27-23)25-18-6-10-20(11-7-18)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-ethoxyphenyl)-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
2-N-(4-ethoxyphenyl)-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine has a molecular weight of 389.50 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-ethoxyphenyl)-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112930929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).