4-N-(3-chloro-2-methylphenyl)-6-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine

C21H23ClN4O — CID 112874229

IUPAC4-N-(3-chloro-2-methylphenyl)-6-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
SMILESCOc1cccc(CCNc2cc(Nc3cccc(Cl)c3C)nc(C)n2)c1
InChIInChI=1S/C21H23ClN4O/c1-14-18(22)8-5-9-19(14)26-21-13-20(24-15(2)25-21)23-11-10-16-6-4-7-17(12-16)27-3/h4-9,12-13H,10-11H2,1-3H3,(H2,23,24,25,26)
InChIKeyXGLWZWRTFXWRKK-UHFFFAOYSA-N
MW382.90 g/mol
LogP5.15
Rot. Bonds7

About 4-N-(3-chloro-2-methylphenyl)-6-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine

4-N-(3-chloro-2-methylphenyl)-6-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine (PubChem CID 112874229) has the molecular formula C21H23ClN4O and a molecular weight of 382.90 g/mol. Its IUPAC name is 4-N-(3-chloro-2-methylphenyl)-6-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-2-methylphenyl)-6-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
PubChem CID112874229
Molecular FormulaC21H23ClN4O
Molecular Weight382.90 g/mol
Exact Mass382.16
IUPAC Name4-N-(3-chloro-2-methylphenyl)-6-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
SMILESCOc1cccc(CCNc2cc(Nc3cccc(Cl)c3C)nc(C)n2)c1
InChIInChI=1S/C21H23ClN4O/c1-14-18(22)8-5-9-19(14)26-21-13-20(24-15(2)25-21)23-11-10-16-6-4-7-17(12-16)27-3/h4-9,12-13H,10-11H2,1-3H3,(H2,23,24,25,26)
InChIKeyXGLWZWRTFXWRKK-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

4-N-(2,4-dimethoxyphenyl)-6-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112874245
4-N-(4-chlorophenyl)-6-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112874228
4-N-(3-chloro-2-methylphenyl)-6-N-(3-methoxyphenyl)-2-methylpyrimidine-4,6-diamine
CID 112878059
6-N-[2-(3-chlorophenyl)ethyl]-4-N-(3-methoxyphenyl)-2-methylpyrimidine-4,6-diamine
CID 112876724
4-N-(3,4-dimethoxyphenyl)-6-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112874246
4-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 107855538
2-N-(3-chloro-2-methylphenyl)-4-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112921332
6-N-[2-(3-methoxyphenyl)ethyl]-2-methyl-4-N-(4-propan-2-yloxyphenyl)pyrimidine-4,6-diamine
CID 112874243
4-N-(4-chloro-2-methylphenyl)-6-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112874314
3-N-(2,3-dimethylphenyl)-5-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954152
4-N-(4-methoxyphenyl)-6-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112874321
6-N-[2-(4-methoxyphenyl)ethyl]-2-methyl-4-N-phenylpyrimidine-4,6-diamine
CID 112874289

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-2-methylphenyl)-6-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-chloro-2-methylphenyl)-6-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine (CID 112874229) is 4-N-(3-chloro-2-methylphenyl)-6-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-chloro-2-methylphenyl)-6-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-chloro-2-methylphenyl)-6-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine is COc1cccc(CCNc2cc(Nc3cccc(Cl)c3C)nc(C)n2)c1.
What is the InChIKey of 4-N-(3-chloro-2-methylphenyl)-6-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine?
The InChIKey is XGLWZWRTFXWRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O/c1-14-18(22)8-5-9-19(14)26-21-13-20(24-15(2)25-21)23-11-10-16-6-4-7-17(12-16)27-3/h4-9,12-13H,10-11H2,1-3H3,(H2,23,24,25,26).
What are the key properties of 4-N-(3-chloro-2-methylphenyl)-6-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine?
4-N-(3-chloro-2-methylphenyl)-6-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-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 4-N-(3-chloro-2-methylphenyl)-6-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 112874229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).