4-N-benzyl-2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine

C22H25ClN4O — CID 112918971

IUPAC4-N-benzyl-2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine
SMILESCCN(Cc1ccccc1)c1cc(C)nc(Nc2cc(C)c(Cl)cc2OC)n1
InChIInChI=1S/C22H25ClN4O/c1-5-27(14-17-9-7-6-8-10-17)21-12-16(3)24-22(26-21)25-19-11-15(2)18(23)13-20(19)28-4/h6-13H,5,14H2,1-4H3,(H,24,25,26)
InChIKeyYENFTHZYGCIPQT-UHFFFAOYSA-N
MW396.92 g/mol
LogP5.53
Rot. Bonds7

About 4-N-benzyl-2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine

4-N-benzyl-2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine (PubChem CID 112918971) has the molecular formula C22H25ClN4O and a molecular weight of 396.92 g/mol. Its IUPAC name is 4-N-benzyl-2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-benzyl-2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine
PubChem CID112918971
Molecular FormulaC22H25ClN4O
Molecular Weight396.92 g/mol
Exact Mass396.17
IUPAC Name4-N-benzyl-2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine
SMILESCCN(Cc1ccccc1)c1cc(C)nc(Nc2cc(C)c(Cl)cc2OC)n1
InChIInChI=1S/C22H25ClN4O/c1-5-27(14-17-9-7-6-8-10-17)21-12-16(3)24-22(26-21)25-19-11-15(2)18(23)13-20(19)28-4/h6-13H,5,14H2,1-4H3,(H,24,25,26)
InChIKeyYENFTHZYGCIPQT-UHFFFAOYSA-N
XLogP5.53
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.92
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-N-benzyl-2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-N-benzyl-2-N-(2,4-dimethoxyphenyl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine
CID 112918947
4-N-benzyl-4-N-ethyl-6-methyl-2-N-(2-methylphenyl)pyrimidine-2,4-diamine
CID 112918908
4-N-benzyl-2-N-(3-chloro-4-methylphenyl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine
CID 112918933
4-N-benzyl-4-N-ethyl-2-N-(4-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112918940
4-N-benzyl-2-N-(3-chloro-4-fluorophenyl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine
CID 112918934
4-N-benzyl-4-N-ethyl-2-N,6-dimethylpyrimidine-2,4-diamine
CID 80754573
4-N-benzyl-6-N-(4-chloro-2,5-dimethoxyphenyl)-4-N-ethylpyrimidine-4,6-diamine
CID 112860547
4-N-benzyl-6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-methylpyrimidine-4,6-diamine
CID 112859540
4-N-benzyl-4-N-ethyl-6-methyl-2-N-[(2-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112915931
4-N-benzyl-2-N-(4-chloro-2,5-dimethoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112915613
2-N-(4-chloro-2-methoxy-5-methylphenyl)-6-methyl-4-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 112927228
2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(2-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112929358

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-benzyl-2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine (CID 112918971) is 4-N-benzyl-2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-benzyl-2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-benzyl-2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine is CCN(Cc1ccccc1)c1cc(C)nc(Nc2cc(C)c(Cl)cc2OC)n1.
What is the InChIKey of 4-N-benzyl-2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine?
The InChIKey is YENFTHZYGCIPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O/c1-5-27(14-17-9-7-6-8-10-17)21-12-16(3)24-22(26-21)25-19-11-15(2)18(23)13-20(19)28-4/h6-13H,5,14H2,1-4H3,(H,24,25,26).
What are the key properties of 4-N-benzyl-2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine?
4-N-benzyl-2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine has a molecular weight of 396.92 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112918971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).