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

C21H23ClN4O — CID 112920984

IUPAC2-N-(4-chloro-2-methylphenyl)-4-N-[2-(2-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
SMILESCOc1ccccc1CCNc1cc(C)nc(Nc2ccc(Cl)cc2C)n1
InChIInChI=1S/C21H23ClN4O/c1-14-12-17(22)8-9-18(14)25-21-24-15(2)13-20(26-21)23-11-10-16-6-4-5-7-19(16)27-3/h4-9,12-13H,10-11H2,1-3H3,(H2,23,24,25,26)
InChIKeyGKGSXALGNLELGY-UHFFFAOYSA-N
MW382.90 g/mol
LogP5.15
Rot. Bonds7

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

2-N-(4-chloro-2-methylphenyl)-4-N-[2-(2-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 112920984) has the molecular formula C21H23ClN4O and a molecular weight of 382.90 g/mol. Its IUPAC name is 2-N-(4-chloro-2-methylphenyl)-4-N-[2-(2-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-chloro-2-methylphenyl)-4-N-[2-(2-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
PubChem CID112920984
Molecular FormulaC21H23ClN4O
Molecular Weight382.90 g/mol
Exact Mass382.16
IUPAC Name2-N-(4-chloro-2-methylphenyl)-4-N-[2-(2-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
SMILESCOc1ccccc1CCNc1cc(C)nc(Nc2ccc(Cl)cc2C)n1
InChIInChI=1S/C21H23ClN4O/c1-14-12-17(22)8-9-18(14)25-21-24-15(2)13-20(26-21)23-11-10-16-6-4-5-7-19(16)27-3/h4-9,12-13H,10-11H2,1-3H3,(H2,23,24,25,26)
InChIKeyGKGSXALGNLELGY-UHFFFAOYSA-N
XLogP5.15
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.90
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-N-(4-chlorophenyl)-4-N-[2-(2-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112920981
2-N-(4-chloro-2-methylphenyl)-4-N-(2-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112930048
4-N-(5-chloro-2-methoxyphenyl)-2-N-[2-(2-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112921076
2-chloro-N-[2-(2-methoxyphenyl)ethyl]-6-methylpyrimidin-4-amine
CID 114165599
4-N-(2-chlorophenyl)-2-N-[2-(2-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112921067
4-N-(2,4-dichlorophenyl)-2-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112918405
4-N-(4-chloro-2-methylphenyl)-2-N-(2-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112930019
4-N-(5-chloro-2-methoxyphenyl)-2-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112918369
2-N-(5-chloro-2-methoxyphenyl)-4-N-[(2-fluorophenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112917276
2-N-(4-chloro-2-methylphenyl)-4-N-(2,4-dimethoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112930055
2-N-(4-chloro-2-methylphenyl)-4-N-(3,4-dimethoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112930056
4-N-(4-chloro-2-methylphenyl)-2-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112921420

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-chloro-2-methylphenyl)-4-N-[2-(2-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-chloro-2-methylphenyl)-4-N-[2-(2-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine (CID 112920984) is 2-N-(4-chloro-2-methylphenyl)-4-N-[2-(2-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-chloro-2-methylphenyl)-4-N-[2-(2-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-chloro-2-methylphenyl)-4-N-[2-(2-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine is COc1ccccc1CCNc1cc(C)nc(Nc2ccc(Cl)cc2C)n1.
What is the InChIKey of 2-N-(4-chloro-2-methylphenyl)-4-N-[2-(2-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is GKGSXALGNLELGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O/c1-14-12-17(22)8-9-18(14)25-21-24-15(2)13-20(26-21)23-11-10-16-6-4-5-7-19(16)27-3/h4-9,12-13H,10-11H2,1-3H3,(H2,23,24,25,26).
What are the key properties of 2-N-(4-chloro-2-methylphenyl)-4-N-[2-(2-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine?
2-N-(4-chloro-2-methylphenyl)-4-N-[2-(2-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 382.90 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-chloro-2-methylphenyl)-4-N-[2-(2-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112920984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).