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

C22H25N5 — CID 112927291

IUPAC6-methyl-2-N-(3-methylphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
SMILESCc1cccc(Nc2nc(C)cc(Nc3ccc(N4CCCC4)cc3)n2)c1
InChIInChI=1S/C22H25N5/c1-16-6-5-7-19(14-16)25-22-23-17(2)15-21(26-22)24-18-8-10-20(11-9-18)27-12-3-4-13-27/h5-11,14-15H,3-4,12-13H2,1-2H3,(H2,23,24,25,26)
InChIKeyCTIFWPGKRJBJAP-UHFFFAOYSA-N
MW359.48 g/mol
LogP5.18
Rot. Bonds5

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

6-methyl-2-N-(3-methylphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine (PubChem CID 112927291) has the molecular formula C22H25N5 and a molecular weight of 359.48 g/mol. Its IUPAC name is 6-methyl-2-N-(3-methylphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-methyl-2-N-(3-methylphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
PubChem CID112927291
Molecular FormulaC22H25N5
Molecular Weight359.48 g/mol
Exact Mass359.21
IUPAC Name6-methyl-2-N-(3-methylphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
SMILESCc1cccc(Nc2nc(C)cc(Nc3ccc(N4CCCC4)cc3)n2)c1
InChIInChI=1S/C22H25N5/c1-16-6-5-7-19(14-16)25-22-23-17(2)15-21(26-22)24-18-8-10-20(11-9-18)27-12-3-4-13-27/h5-11,14-15H,3-4,12-13H2,1-2H3,(H2,23,24,25,26)
InChIKeyCTIFWPGKRJBJAP-UHFFFAOYSA-N
XLogP5.18
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.48
LogP ≤ 55.18
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
4-N-(3-chlorophenyl)-6-methyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112929721
6-methyl-4-N-(3-methylphenyl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 112927157
6-methyl-4-N-[(3-methylphenyl)methyl]-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112916171
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-(2-chlorophenyl)-6-methyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112929622
4-N-(2-chlorophenyl)-6-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112929623
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-(4-pyrrolidin-1-ylphenyl)-4-N-quinolin-8-ylpyrimidine-2,4-diamine
CID 112931777
6-methyl-2-N-(5-methyl-1,2-oxazol-3-yl)-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112931796

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-N-(3-methylphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 6-methyl-2-N-(3-methylphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine (CID 112927291) is 6-methyl-2-N-(3-methylphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 6-methyl-2-N-(3-methylphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 6-methyl-2-N-(3-methylphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine is Cc1cccc(Nc2nc(C)cc(Nc3ccc(N4CCCC4)cc3)n2)c1.
What is the InChIKey of 6-methyl-2-N-(3-methylphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
The InChIKey is CTIFWPGKRJBJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5/c1-16-6-5-7-19(14-16)25-22-23-17(2)15-21(26-22)24-18-8-10-20(11-9-18)27-12-3-4-13-27/h5-11,14-15H,3-4,12-13H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 6-methyl-2-N-(3-methylphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
6-methyl-2-N-(3-methylphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine has a molecular weight of 359.48 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-N-(3-methylphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112927291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).