4-N-(5-chloro-2-methoxyphenyl)-2-N-[2-(2-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine

C21H23ClN4O2 — CID 112921076

IUPAC4-N-(5-chloro-2-methoxyphenyl)-2-N-[2-(2-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
SMILESCOc1ccccc1CCNc1nc(C)cc(Nc2cc(Cl)ccc2OC)n1
InChIInChI=1S/C21H23ClN4O2/c1-14-12-20(25-17-13-16(22)8-9-19(17)28-3)26-21(24-14)23-11-10-15-6-4-5-7-18(15)27-2/h4-9,12-13H,10-11H2,1-3H3,(H2,23,24,25,26)
InChIKeySTKZLCYXJNFZKM-UHFFFAOYSA-N
MW398.89 g/mol
LogP4.85
Rot. Bonds8

About 4-N-(5-chloro-2-methoxyphenyl)-2-N-[2-(2-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine

4-N-(5-chloro-2-methoxyphenyl)-2-N-[2-(2-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 112921076) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is 4-N-(5-chloro-2-methoxyphenyl)-2-N-[2-(2-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(5-chloro-2-methoxyphenyl)-2-N-[2-(2-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
PubChem CID112921076
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC Name4-N-(5-chloro-2-methoxyphenyl)-2-N-[2-(2-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
SMILESCOc1ccccc1CCNc1nc(C)cc(Nc2cc(Cl)ccc2OC)n1
InChIInChI=1S/C21H23ClN4O2/c1-14-12-20(25-17-13-16(22)8-9-19(17)28-3)26-21(24-14)23-11-10-15-6-4-5-7-18(15)27-2/h4-9,12-13H,10-11H2,1-3H3,(H2,23,24,25,26)
InChIKeySTKZLCYXJNFZKM-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

4-N-(5-chloro-2-methoxyphenyl)-2-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112918369
4-N-(2-chlorophenyl)-2-N-[2-(2-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112921067
4-N-(2,5-dimethoxyphenyl)-2-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112920702
4-N-(5-chloro-2-methoxyphenyl)-2-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine
CID 112911985
2-N-(4-chloro-2-methylphenyl)-4-N-[2-(2-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112920984
2-N-[2-(2-methoxyphenyl)ethyl]-6-methyl-4-N-phenylpyrimidine-2,4-diamine
CID 112921043
4-N-(2,4-dichlorophenyl)-2-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112918405
2-N-(4-chlorophenyl)-4-N-[2-(2-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112920981
2-N-(5-chloro-2-methoxyphenyl)-4-N-(2-chlorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112929597
2-N-(5-chloro-2-methoxyphenyl)-4-N-[(2-fluorophenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112917276
4-N-(5-chloro-2-methoxyphenyl)-6-methyl-2-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine
CID 112913369
4-N-(5-chloro-2-methoxyphenyl)-2-N-(2,6-dimethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112928420

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-chloro-2-methoxyphenyl)-2-N-[2-(2-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(5-chloro-2-methoxyphenyl)-2-N-[2-(2-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine (CID 112921076) is 4-N-(5-chloro-2-methoxyphenyl)-2-N-[2-(2-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(5-chloro-2-methoxyphenyl)-2-N-[2-(2-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(5-chloro-2-methoxyphenyl)-2-N-[2-(2-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine is COc1ccccc1CCNc1nc(C)cc(Nc2cc(Cl)ccc2OC)n1.
What is the InChIKey of 4-N-(5-chloro-2-methoxyphenyl)-2-N-[2-(2-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is STKZLCYXJNFZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-14-12-20(25-17-13-16(22)8-9-19(17)28-3)26-21(24-14)23-11-10-15-6-4-5-7-18(15)27-2/h4-9,12-13H,10-11H2,1-3H3,(H2,23,24,25,26).
What are the key properties of 4-N-(5-chloro-2-methoxyphenyl)-2-N-[2-(2-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine?
4-N-(5-chloro-2-methoxyphenyl)-2-N-[2-(2-methoxyphenyl)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 4-N-(5-chloro-2-methoxyphenyl)-2-N-[2-(2-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112921076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).