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

C23H27N5 — CID 112916171

IUPAC6-methyl-4-N-[(3-methylphenyl)methyl]-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
SMILESCc1cccc(CNc2cc(C)nc(Nc3ccc(N4CCCC4)cc3)n2)c1
InChIInChI=1S/C23H27N5/c1-17-6-5-7-19(14-17)16-24-22-15-18(2)25-23(27-22)26-20-8-10-21(11-9-20)28-12-3-4-13-28/h5-11,14-15H,3-4,12-13,16H2,1-2H3,(H2,24,25,26,27)
InChIKeyGXAQREARYBTKHE-UHFFFAOYSA-N
MW373.50 g/mol
LogP5.05
Rot. Bonds6

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

6-methyl-4-N-[(3-methylphenyl)methyl]-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine (PubChem CID 112916171) has the molecular formula C23H27N5 and a molecular weight of 373.50 g/mol. Its IUPAC name is 6-methyl-4-N-[(3-methylphenyl)methyl]-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-methyl-4-N-[(3-methylphenyl)methyl]-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
PubChem CID112916171
Molecular FormulaC23H27N5
Molecular Weight373.50 g/mol
Exact Mass373.23
IUPAC Name6-methyl-4-N-[(3-methylphenyl)methyl]-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
SMILESCc1cccc(CNc2cc(C)nc(Nc3ccc(N4CCCC4)cc3)n2)c1
InChIInChI=1S/C23H27N5/c1-17-6-5-7-19(14-17)16-24-22-15-18(2)25-23(27-22)26-20-8-10-21(11-9-20)28-12-3-4-13-28/h5-11,14-15H,3-4,12-13,16H2,1-2H3,(H2,24,25,26,27)
InChIKeyGXAQREARYBTKHE-UHFFFAOYSA-N
XLogP5.05
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 ≤ 55.05
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-benzyl-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112915742
3-N-[(3-methylphenyl)methyl]-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112948496
6-methyl-4-N-(2-phenylethyl)-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112920129
2-N-[4-(dimethylamino)phenyl]-6-methyl-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112916169
6-methyl-2-N-(4-piperidin-1-ylphenyl)-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112919208
N-[(3-methylphenyl)methyl]-4-piperidin-1-ylaniline
CID 39380681
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
4-N-(3-chlorophenyl)-6-methyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112929721
4-N-benzyl-6-methyl-2-N-phenylpyrimidine-2,4-diamine
CID 5276763
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 6-methyl-4-N-[(3-methylphenyl)methyl]-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 6-methyl-4-N-[(3-methylphenyl)methyl]-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine (CID 112916171) is 6-methyl-4-N-[(3-methylphenyl)methyl]-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 6-methyl-4-N-[(3-methylphenyl)methyl]-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 6-methyl-4-N-[(3-methylphenyl)methyl]-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine is Cc1cccc(CNc2cc(C)nc(Nc3ccc(N4CCCC4)cc3)n2)c1.
What is the InChIKey of 6-methyl-4-N-[(3-methylphenyl)methyl]-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
The InChIKey is GXAQREARYBTKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5/c1-17-6-5-7-19(14-17)16-24-22-15-18(2)25-23(27-22)26-20-8-10-21(11-9-20)28-12-3-4-13-28/h5-11,14-15H,3-4,12-13,16H2,1-2H3,(H2,24,25,26,27).
What are the key properties of 6-methyl-4-N-[(3-methylphenyl)methyl]-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
6-methyl-4-N-[(3-methylphenyl)methyl]-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine has a molecular weight of 373.50 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-N-[(3-methylphenyl)methyl]-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112916171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).