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

C21H23ClN4O2 — CID 112930901

IUPAC2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(4-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine
SMILESCCOc1ccc(Nc2cc(C)nc(Nc3cc(C)c(Cl)cc3OC)n2)cc1
InChIInChI=1S/C21H23ClN4O2/c1-5-28-16-8-6-15(7-9-16)24-20-11-14(3)23-21(26-20)25-18-10-13(2)17(22)12-19(18)27-4/h6-12H,5H2,1-4H3,(H2,23,24,25,26)
InChIKeyNGSKSOHSMLQBEF-UHFFFAOYSA-N
MW398.89 g/mol
LogP5.64
Rot. Bonds7

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

2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(4-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine (PubChem CID 112930901) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is 2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(4-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(4-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine
PubChem CID112930901
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC Name2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(4-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine
SMILESCCOc1ccc(Nc2cc(C)nc(Nc3cc(C)c(Cl)cc3OC)n2)cc1
InChIInChI=1S/C21H23ClN4O2/c1-5-28-16-8-6-15(7-9-16)24-20-11-14(3)23-21(26-20)25-18-10-13(2)17(22)12-19(18)27-4/h6-12H,5H2,1-4H3,(H2,23,24,25,26)
InChIKeyNGSKSOHSMLQBEF-UHFFFAOYSA-N
XLogP5.64
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.89
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-N-(2,4-dimethoxyphenyl)-4-N-(4-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112930871
2-N-(4-chloro-2-methoxy-5-methylphenyl)-6-methyl-4-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 112927228
2-N-(4-chloro-2,5-dimethoxyphenyl)-4-N-(3,4-dimethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112928205
2-N-(2,5-dimethylphenyl)-4-N-(4-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112928127
4-N-(4-chloro-2-methylphenyl)-2-N-(4-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112930020
2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(2-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112929358
4-N-(3-chloro-2-methylphenyl)-2-N-(4-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112929892
methyl 2-[[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930880
2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine
CID 112903799
2-N-[(3,4-dimethoxyphenyl)methyl]-4-N-(4-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112922819
2-N-(2,4-dimethoxyphenyl)-4-N-(4-ethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112928681
4-N-(4-chloro-2,5-dimethoxyphenyl)-2-N-(3,4-dimethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112928254

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(4-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(4-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine (CID 112930901) is 2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(4-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(4-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(4-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine is CCOc1ccc(Nc2cc(C)nc(Nc3cc(C)c(Cl)cc3OC)n2)cc1.
What is the InChIKey of 2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(4-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine?
The InChIKey is NGSKSOHSMLQBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-5-28-16-8-6-15(7-9-16)24-20-11-14(3)23-21(26-20)25-18-10-13(2)17(22)12-19(18)27-4/h6-12H,5H2,1-4H3,(H2,23,24,25,26).
What are the key properties of 2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(4-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine?
2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(4-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine has a molecular weight of 398.89 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(4-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112930901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).