2-N-(3-chlorophenyl)-4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine

C21H23ClN4O2 — CID 112922555

IUPAC2-N-(3-chlorophenyl)-4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
SMILESCOc1ccc(CCNc2cc(C)nc(Nc3cccc(Cl)c3)n2)cc1OC
InChIInChI=1S/C21H23ClN4O2/c1-14-11-20(26-21(24-14)25-17-6-4-5-16(22)13-17)23-10-9-15-7-8-18(27-2)19(12-15)28-3/h4-8,11-13H,9-10H2,1-3H3,(H2,23,24,25,26)
InChIKeyQKPDAGMIGQCGCY-UHFFFAOYSA-N
MW398.89 g/mol
LogP4.85
Rot. Bonds8

About 2-N-(3-chlorophenyl)-4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine

2-N-(3-chlorophenyl)-4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 112922555) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is 2-N-(3-chlorophenyl)-4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-chlorophenyl)-4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
PubChem CID112922555
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC Name2-N-(3-chlorophenyl)-4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
SMILESCOc1ccc(CCNc2cc(C)nc(Nc3cccc(Cl)c3)n2)cc1OC
InChIInChI=1S/C21H23ClN4O2/c1-14-11-20(26-21(24-14)25-17-6-4-5-16(22)13-17)23-10-9-15-7-8-18(27-2)19(12-15)28-3/h4-8,11-13H,9-10H2,1-3H3,(H2,23,24,25,26)
InChIKeyQKPDAGMIGQCGCY-UHFFFAOYSA-N
XLogP4.85
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-N-(3-chlorophenyl)-4-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112920785
4-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-(4-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112922553
4-N-(3-chlorophenyl)-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112897013
4-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-(2,3-dimethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112922548
2-N-(3-methoxyphenyl)-4-N-[2-(3-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112921166
2-N-(4-chlorophenyl)-4-N-[2-(3-chlorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112926476
4-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-(2,5-dimethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112922544
2-N-(4-chlorophenyl)-4-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112922750
4-N-[2-(3-chlorophenyl)ethyl]-2-N-(4-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112926473
2-N-(5-chloro-2-methylphenyl)-4-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112922752
3-N-(3-chlorophenyl)-5-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112956342
2-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(4-ethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112922586

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-chlorophenyl)-4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3-chlorophenyl)-4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine (CID 112922555) is 2-N-(3-chlorophenyl)-4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3-chlorophenyl)-4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3-chlorophenyl)-4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine is COc1ccc(CCNc2cc(C)nc(Nc3cccc(Cl)c3)n2)cc1OC.
What is the InChIKey of 2-N-(3-chlorophenyl)-4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is QKPDAGMIGQCGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-14-11-20(26-21(24-14)25-17-6-4-5-16(22)13-17)23-10-9-15-7-8-18(27-2)19(12-15)28-3/h4-8,11-13H,9-10H2,1-3H3,(H2,23,24,25,26).
What are the key properties of 2-N-(3-chlorophenyl)-4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine?
2-N-(3-chlorophenyl)-4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 398.89 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-chlorophenyl)-4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112922555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).