2-N-benzyl-4-N-[2-(3-chlorophenyl)ethyl]-2-N,6-dimethylpyrimidine-2,4-diamine

C21H23ClN4 — CID 112917093

IUPAC2-N-benzyl-4-N-[2-(3-chlorophenyl)ethyl]-2-N,6-dimethylpyrimidine-2,4-diamine
SMILESCc1cc(NCCc2cccc(Cl)c2)nc(N(C)Cc2ccccc2)n1
InChIInChI=1S/C21H23ClN4/c1-16-13-20(23-12-11-17-9-6-10-19(22)14-17)25-21(24-16)26(2)15-18-7-4-3-5-8-18/h3-10,13-14H,11-12,15H2,1-2H3,(H,23,24,25)
InChIKeyJHKXVFYQEAJCPP-UHFFFAOYSA-N
MW366.90 g/mol
LogP4.73
Rot. Bonds7

About 2-N-benzyl-4-N-[2-(3-chlorophenyl)ethyl]-2-N,6-dimethylpyrimidine-2,4-diamine

2-N-benzyl-4-N-[2-(3-chlorophenyl)ethyl]-2-N,6-dimethylpyrimidine-2,4-diamine (PubChem CID 112917093) has the molecular formula C21H23ClN4 and a molecular weight of 366.90 g/mol. Its IUPAC name is 2-N-benzyl-4-N-[2-(3-chlorophenyl)ethyl]-2-N,6-dimethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-benzyl-4-N-[2-(3-chlorophenyl)ethyl]-2-N,6-dimethylpyrimidine-2,4-diamine
PubChem CID112917093
Molecular FormulaC21H23ClN4
Molecular Weight366.90 g/mol
Exact Mass366.16
IUPAC Name2-N-benzyl-4-N-[2-(3-chlorophenyl)ethyl]-2-N,6-dimethylpyrimidine-2,4-diamine
SMILESCc1cc(NCCc2cccc(Cl)c2)nc(N(C)Cc2ccccc2)n1
InChIInChI=1S/C21H23ClN4/c1-16-13-20(23-12-11-17-9-6-10-19(22)14-17)25-21(24-16)26(2)15-18-7-4-3-5-8-18/h3-10,13-14H,11-12,15H2,1-2H3,(H,23,24,25)
InChIKeyJHKXVFYQEAJCPP-UHFFFAOYSA-N
XLogP4.73
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.90
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-N-benzyl-4-N-[2-(dimethylamino)ethyl]-2-N,6-dimethylpyrimidine-2,4-diamine
CID 112912774
2-[benzyl(methyl)amino]-N-[2-(3-chlorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109328240
4-N-benzyl-6-N-[2-(3-chlorophenyl)ethyl]-4-N-methylpyrimidine-4,6-diamine
CID 112859467
2-N-[2-(3-chlorophenyl)ethyl]-4-N-[3-(dimethylamino)propyl]-6-methylpyrimidine-2,4-diamine
CID 112913490
N-benzyl-N,4,6-trimethylpyrimidin-2-amine
CID 734467
2-N-tert-butyl-4-N-[2-(3-chlorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112924756
4-N-[2-(3-chlorophenyl)ethyl]-2-N-(1,1-dioxothiolan-3-yl)-2-N,6-dimethylpyrimidine-2,4-diamine
CID 112922013
2-N-(4-chlorophenyl)-4-N-[2-(3-chlorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112926476
N-[2-(3-chlorophenyl)ethyl]-4,6-dimethylpyrimidin-2-amine
CID 78845412
4-N-[2-(3-chlorophenyl)ethyl]-2-N-(2-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112926472
2-N-benzyl-4-N-cyclopentyl-2-N,6-dimethylpyrimidine-2,4-diamine
CID 112909623
N-[2-(3-chlorophenyl)ethyl]-2-(2,3-dihydroindol-1-yl)-6-methylpyrimidin-4-amine
CID 112926469

Frequently Asked Questions

What is the IUPAC name of 2-N-benzyl-4-N-[2-(3-chlorophenyl)ethyl]-2-N,6-dimethylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-benzyl-4-N-[2-(3-chlorophenyl)ethyl]-2-N,6-dimethylpyrimidine-2,4-diamine (CID 112917093) is 2-N-benzyl-4-N-[2-(3-chlorophenyl)ethyl]-2-N,6-dimethylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-benzyl-4-N-[2-(3-chlorophenyl)ethyl]-2-N,6-dimethylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-benzyl-4-N-[2-(3-chlorophenyl)ethyl]-2-N,6-dimethylpyrimidine-2,4-diamine is Cc1cc(NCCc2cccc(Cl)c2)nc(N(C)Cc2ccccc2)n1.
What is the InChIKey of 2-N-benzyl-4-N-[2-(3-chlorophenyl)ethyl]-2-N,6-dimethylpyrimidine-2,4-diamine?
The InChIKey is JHKXVFYQEAJCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4/c1-16-13-20(23-12-11-17-9-6-10-19(22)14-17)25-21(24-16)26(2)15-18-7-4-3-5-8-18/h3-10,13-14H,11-12,15H2,1-2H3,(H,23,24,25).
What are the key properties of 2-N-benzyl-4-N-[2-(3-chlorophenyl)ethyl]-2-N,6-dimethylpyrimidine-2,4-diamine?
2-N-benzyl-4-N-[2-(3-chlorophenyl)ethyl]-2-N,6-dimethylpyrimidine-2,4-diamine has a molecular weight of 366.90 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-4-N-[2-(3-chlorophenyl)ethyl]-2-N,6-dimethylpyrimidine-2,4-diamine is sourced from PubChem (CID 112917093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).