2-N-(4-chloro-2,5-dimethoxyphenyl)-4-N-(3,4-dimethylphenyl)-6-methylpyrimidine-2,4-diamine

C21H23ClN4O2 — CID 112928205

IUPAC2-N-(4-chloro-2,5-dimethoxyphenyl)-4-N-(3,4-dimethylphenyl)-6-methylpyrimidine-2,4-diamine
SMILESCOc1cc(Nc2nc(C)cc(Nc3ccc(C)c(C)c3)n2)c(OC)cc1Cl
InChIInChI=1S/C21H23ClN4O2/c1-12-6-7-15(8-13(12)2)24-20-9-14(3)23-21(26-20)25-17-11-18(27-4)16(22)10-19(17)28-5/h6-11H,1-5H3,(H2,23,24,25,26)
InChIKeyTVRYLKIJIHJTSW-UHFFFAOYSA-N
MW398.89 g/mol
LogP5.56
Rot. Bonds6

About 2-N-(4-chloro-2,5-dimethoxyphenyl)-4-N-(3,4-dimethylphenyl)-6-methylpyrimidine-2,4-diamine

2-N-(4-chloro-2,5-dimethoxyphenyl)-4-N-(3,4-dimethylphenyl)-6-methylpyrimidine-2,4-diamine (PubChem CID 112928205) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is 2-N-(4-chloro-2,5-dimethoxyphenyl)-4-N-(3,4-dimethylphenyl)-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-chloro-2,5-dimethoxyphenyl)-4-N-(3,4-dimethylphenyl)-6-methylpyrimidine-2,4-diamine
PubChem CID112928205
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC Name2-N-(4-chloro-2,5-dimethoxyphenyl)-4-N-(3,4-dimethylphenyl)-6-methylpyrimidine-2,4-diamine
SMILESCOc1cc(Nc2nc(C)cc(Nc3ccc(C)c(C)c3)n2)c(OC)cc1Cl
InChIInChI=1S/C21H23ClN4O2/c1-12-6-7-15(8-13(12)2)24-20-9-14(3)23-21(26-20)25-17-11-18(27-4)16(22)10-19(17)28-5/h6-11H,1-5H3,(H2,23,24,25,26)
InChIKeyTVRYLKIJIHJTSW-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-2,5-dimethoxyphenyl)-2-N-(3,4-dimethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112928254
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-(2-methoxyethyl)-6-methylpyrimidine-2,4-diamine
CID 112911493
2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(4-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112930901
4-N-benzyl-2-N-(4-chloro-2,5-dimethoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112915613
2-N-(4-chloro-2,5-dimethoxyphenyl)-6-methyl-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112916463
2-N-(4-chloro-2-methylphenyl)-4-N-(3,4-dimethoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112930056
2-N-(3-chloro-4-methoxyphenyl)-4-N-(3-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112930286
2-N-(3,4-dimethylphenyl)-6-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 112927325
2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(2-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112929358
4-N-(3,4-dimethylphenyl)-2-N,6-dimethylpyrimidine-2,4-diamine
CID 80754824
2-N-(3-chloro-4-methylphenyl)-4-N-(3-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112930113

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-chloro-2,5-dimethoxyphenyl)-4-N-(3,4-dimethylphenyl)-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-chloro-2,5-dimethoxyphenyl)-4-N-(3,4-dimethylphenyl)-6-methylpyrimidine-2,4-diamine (CID 112928205) is 2-N-(4-chloro-2,5-dimethoxyphenyl)-4-N-(3,4-dimethylphenyl)-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-chloro-2,5-dimethoxyphenyl)-4-N-(3,4-dimethylphenyl)-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-chloro-2,5-dimethoxyphenyl)-4-N-(3,4-dimethylphenyl)-6-methylpyrimidine-2,4-diamine is COc1cc(Nc2nc(C)cc(Nc3ccc(C)c(C)c3)n2)c(OC)cc1Cl.
What is the InChIKey of 2-N-(4-chloro-2,5-dimethoxyphenyl)-4-N-(3,4-dimethylphenyl)-6-methylpyrimidine-2,4-diamine?
The InChIKey is TVRYLKIJIHJTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-12-6-7-15(8-13(12)2)24-20-9-14(3)23-21(26-20)25-17-11-18(27-4)16(22)10-19(17)28-5/h6-11H,1-5H3,(H2,23,24,25,26).
What are the key properties of 2-N-(4-chloro-2,5-dimethoxyphenyl)-4-N-(3,4-dimethylphenyl)-6-methylpyrimidine-2,4-diamine?
2-N-(4-chloro-2,5-dimethoxyphenyl)-4-N-(3,4-dimethylphenyl)-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 2-N-(4-chloro-2,5-dimethoxyphenyl)-4-N-(3,4-dimethylphenyl)-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112928205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).