2-N-(3-chloro-4-methylphenyl)-4-N-[3-(dimethylamino)propyl]-6-phenylpyrimidine-2,4-diamine

C22H26ClN5 — CID 112936136

IUPAC2-N-(3-chloro-4-methylphenyl)-4-N-[3-(dimethylamino)propyl]-6-phenylpyrimidine-2,4-diamine
SMILESCc1ccc(Nc2nc(NCCCN(C)C)cc(-c3ccccc3)n2)cc1Cl
InChIInChI=1S/C22H26ClN5/c1-16-10-11-18(14-19(16)23)25-22-26-20(17-8-5-4-6-9-17)15-21(27-22)24-12-7-13-28(2)3/h4-6,8-11,14-15H,7,12-13H2,1-3H3,(H2,24,25,26,27)
InChIKeyAWZSSMFYHHIPMD-UHFFFAOYSA-N
MW395.94 g/mol
LogP5.21
Rot. Bonds8

About 2-N-(3-chloro-4-methylphenyl)-4-N-[3-(dimethylamino)propyl]-6-phenylpyrimidine-2,4-diamine

2-N-(3-chloro-4-methylphenyl)-4-N-[3-(dimethylamino)propyl]-6-phenylpyrimidine-2,4-diamine (PubChem CID 112936136) has the molecular formula C22H26ClN5 and a molecular weight of 395.94 g/mol. Its IUPAC name is 2-N-(3-chloro-4-methylphenyl)-4-N-[3-(dimethylamino)propyl]-6-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-chloro-4-methylphenyl)-4-N-[3-(dimethylamino)propyl]-6-phenylpyrimidine-2,4-diamine
PubChem CID112936136
Molecular FormulaC22H26ClN5
Molecular Weight395.94 g/mol
Exact Mass395.19
IUPAC Name2-N-(3-chloro-4-methylphenyl)-4-N-[3-(dimethylamino)propyl]-6-phenylpyrimidine-2,4-diamine
SMILESCc1ccc(Nc2nc(NCCCN(C)C)cc(-c3ccccc3)n2)cc1Cl
InChIInChI=1S/C22H26ClN5/c1-16-10-11-18(14-19(16)23)25-22-26-20(17-8-5-4-6-9-17)15-21(27-22)24-12-7-13-28(2)3/h4-6,8-11,14-15H,7,12-13H2,1-3H3,(H2,24,25,26,27)
InChIKeyAWZSSMFYHHIPMD-UHFFFAOYSA-N
XLogP5.21
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.94
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-N-[3-(dimethylamino)propyl]-2-N-(4-fluorophenyl)-6-phenylpyrimidine-2,4-diamine
CID 112936129
4-N-[3-(dimethylamino)propyl]-2-N-(3-methoxyphenyl)-6-phenylpyrimidine-2,4-diamine
CID 112936139
2-N-(4-chlorophenyl)-4-N-[2-(dimethylamino)ethyl]-6-phenylpyrimidine-2,4-diamine
CID 112935858
4-N-[3-(dimethylamino)propyl]-2-N-(2,5-dimethylphenyl)-6-phenylpyrimidine-2,4-diamine
CID 112936116
4-N-[2-(dimethylamino)ethyl]-2-N-(4-methylphenyl)-6-phenylpyrimidine-2,4-diamine
CID 112935835
4-N-[2-(dimethylamino)ethyl]-2-N-(3,5-dimethylphenyl)-6-phenylpyrimidine-2,4-diamine
CID 112935842
2-N-(4-chloro-2-methylphenyl)-4-N-[2-(dimethylamino)ethyl]-6-phenylpyrimidine-2,4-diamine
CID 112935861
2-N-[3-(dimethylamino)propyl]-4-N-[(2-methylphenyl)methyl]-6-phenylpyrimidine-2,4-diamine
CID 112936165
4-N-(1,3-benzodioxol-5-yl)-2-N-[3-(dimethylamino)propyl]-6-phenylpyrimidine-2,4-diamine
CID 112936235
3-N-(3,4-dichlorophenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945576
4-N-[3-(dimethylamino)propyl]-2-N-(furan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
CID 112936076
2-N-(3-chlorophenyl)-4-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine
CID 112935202

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-chloro-4-methylphenyl)-4-N-[3-(dimethylamino)propyl]-6-phenylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3-chloro-4-methylphenyl)-4-N-[3-(dimethylamino)propyl]-6-phenylpyrimidine-2,4-diamine (CID 112936136) is 2-N-(3-chloro-4-methylphenyl)-4-N-[3-(dimethylamino)propyl]-6-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3-chloro-4-methylphenyl)-4-N-[3-(dimethylamino)propyl]-6-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3-chloro-4-methylphenyl)-4-N-[3-(dimethylamino)propyl]-6-phenylpyrimidine-2,4-diamine is Cc1ccc(Nc2nc(NCCCN(C)C)cc(-c3ccccc3)n2)cc1Cl.
What is the InChIKey of 2-N-(3-chloro-4-methylphenyl)-4-N-[3-(dimethylamino)propyl]-6-phenylpyrimidine-2,4-diamine?
The InChIKey is AWZSSMFYHHIPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5/c1-16-10-11-18(14-19(16)23)25-22-26-20(17-8-5-4-6-9-17)15-21(27-22)24-12-7-13-28(2)3/h4-6,8-11,14-15H,7,12-13H2,1-3H3,(H2,24,25,26,27).
What are the key properties of 2-N-(3-chloro-4-methylphenyl)-4-N-[3-(dimethylamino)propyl]-6-phenylpyrimidine-2,4-diamine?
2-N-(3-chloro-4-methylphenyl)-4-N-[3-(dimethylamino)propyl]-6-phenylpyrimidine-2,4-diamine has a molecular weight of 395.94 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-chloro-4-methylphenyl)-4-N-[3-(dimethylamino)propyl]-6-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 112936136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).