4-N-(2-chloro-4,6-dimethylphenyl)-2-N-(2,5-dimethoxyphenyl)-6-methylpyrimidine-2,4-diamine

C21H23ClN4O2 — CID 112930220

IUPAC4-N-(2-chloro-4,6-dimethylphenyl)-2-N-(2,5-dimethoxyphenyl)-6-methylpyrimidine-2,4-diamine
SMILESCOc1ccc(OC)c(Nc2nc(C)cc(Nc3c(C)cc(C)cc3Cl)n2)c1
InChIInChI=1S/C21H23ClN4O2/c1-12-8-13(2)20(16(22)9-12)25-19-10-14(3)23-21(26-19)24-17-11-15(27-4)6-7-18(17)28-5/h6-11H,1-5H3,(H2,23,24,25,26)
InChIKeyMZKVERKQZNMGQC-UHFFFAOYSA-N
MW398.89 g/mol
LogP5.56
Rot. Bonds6

About 4-N-(2-chloro-4,6-dimethylphenyl)-2-N-(2,5-dimethoxyphenyl)-6-methylpyrimidine-2,4-diamine

4-N-(2-chloro-4,6-dimethylphenyl)-2-N-(2,5-dimethoxyphenyl)-6-methylpyrimidine-2,4-diamine (PubChem CID 112930220) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is 4-N-(2-chloro-4,6-dimethylphenyl)-2-N-(2,5-dimethoxyphenyl)-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2-chloro-4,6-dimethylphenyl)-2-N-(2,5-dimethoxyphenyl)-6-methylpyrimidine-2,4-diamine
PubChem CID112930220
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC Name4-N-(2-chloro-4,6-dimethylphenyl)-2-N-(2,5-dimethoxyphenyl)-6-methylpyrimidine-2,4-diamine
SMILESCOc1ccc(OC)c(Nc2nc(C)cc(Nc3c(C)cc(C)cc3Cl)n2)c1
InChIInChI=1S/C21H23ClN4O2/c1-12-8-13(2)20(16(22)9-12)25-19-10-14(3)23-21(26-19)24-17-11-15(27-4)6-7-18(17)28-5/h6-11H,1-5H3,(H2,23,24,25,26)
InChIKeyMZKVERKQZNMGQC-UHFFFAOYSA-N
XLogP5.56
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.89
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(4-chloro-2-methylphenyl)-2-N-(2,5-dimethoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112930022
4-N-(2-chloro-4,6-dimethylphenyl)-2-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112918617
4-N-(2,5-dimethoxyphenyl)-2-N-(3,5-dimethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112928330
4-N-(2,5-dimethoxyphenyl)-2-N-(4-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112930724
2-N-(2,5-dimethoxyphenyl)-4-N-(2,4,6-trimethylphenyl)pyrimidine-2,4-diamine
CID 112903194
4-N-tert-butyl-2-N-(2,5-dimethoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112924686
5-N-(2-chloro-4,6-dimethylphenyl)-3-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112966716
4-N-(2,5-dimethoxyphenyl)-2-N-(2-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112929390
2-N-(2,6-difluorophenyl)-4-N-(2,5-dimethoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112931156
4-N-(2,5-dimethoxyphenyl)-6-methyl-2-N-(2-methylpropyl)pyrimidine-2,4-diamine
CID 112908787
2-N-(4-chloro-2-methylphenyl)-4-N-(2,4-dimethoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112930055
methyl 2-[[2-(2,5-dimethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112931164

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-chloro-4,6-dimethylphenyl)-2-N-(2,5-dimethoxyphenyl)-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2-chloro-4,6-dimethylphenyl)-2-N-(2,5-dimethoxyphenyl)-6-methylpyrimidine-2,4-diamine (CID 112930220) is 4-N-(2-chloro-4,6-dimethylphenyl)-2-N-(2,5-dimethoxyphenyl)-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2-chloro-4,6-dimethylphenyl)-2-N-(2,5-dimethoxyphenyl)-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2-chloro-4,6-dimethylphenyl)-2-N-(2,5-dimethoxyphenyl)-6-methylpyrimidine-2,4-diamine is COc1ccc(OC)c(Nc2nc(C)cc(Nc3c(C)cc(C)cc3Cl)n2)c1.
What is the InChIKey of 4-N-(2-chloro-4,6-dimethylphenyl)-2-N-(2,5-dimethoxyphenyl)-6-methylpyrimidine-2,4-diamine?
The InChIKey is MZKVERKQZNMGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-12-8-13(2)20(16(22)9-12)25-19-10-14(3)23-21(26-19)24-17-11-15(27-4)6-7-18(17)28-5/h6-11H,1-5H3,(H2,23,24,25,26).
What are the key properties of 4-N-(2-chloro-4,6-dimethylphenyl)-2-N-(2,5-dimethoxyphenyl)-6-methylpyrimidine-2,4-diamine?
4-N-(2-chloro-4,6-dimethylphenyl)-2-N-(2,5-dimethoxyphenyl)-6-methylpyrimidine-2,4-diamine has a molecular weight of 398.89 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-chloro-4,6-dimethylphenyl)-2-N-(2,5-dimethoxyphenyl)-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112930220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).