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

C20H20ClFN4O — CID 112874149

IUPAC4-N-(3-chloro-4-fluorophenyl)-6-N-[2-(2-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
SMILESCOc1ccccc1CCNc1cc(Nc2ccc(F)c(Cl)c2)nc(C)n1
InChIInChI=1S/C20H20ClFN4O/c1-13-24-19(23-10-9-14-5-3-4-6-18(14)27-2)12-20(25-13)26-15-7-8-17(22)16(21)11-15/h3-8,11-12H,9-10H2,1-2H3,(H2,23,24,25,26)
InChIKeyBUHUEBJWTPVZKD-UHFFFAOYSA-N
MW386.86 g/mol
LogP4.98
Rot. Bonds7

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

4-N-(3-chloro-4-fluorophenyl)-6-N-[2-(2-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine (PubChem CID 112874149) has the molecular formula C20H20ClFN4O and a molecular weight of 386.86 g/mol. Its IUPAC name is 4-N-(3-chloro-4-fluorophenyl)-6-N-[2-(2-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-fluorophenyl)-6-N-[2-(2-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
PubChem CID112874149
Molecular FormulaC20H20ClFN4O
Molecular Weight386.86 g/mol
Exact Mass386.13
IUPAC Name4-N-(3-chloro-4-fluorophenyl)-6-N-[2-(2-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
SMILESCOc1ccccc1CCNc1cc(Nc2ccc(F)c(Cl)c2)nc(C)n1
InChIInChI=1S/C20H20ClFN4O/c1-13-24-19(23-10-9-14-5-3-4-6-18(14)27-2)12-20(25-13)26-15-7-8-17(22)16(21)11-15/h3-8,11-12H,9-10H2,1-2H3,(H2,23,24,25,26)
InChIKeyBUHUEBJWTPVZKD-UHFFFAOYSA-N
XLogP4.98
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.86
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-(3-chloro-4-fluorophenyl)-6-N-[2-(2-fluorophenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112873963
4-N-(3-chloro-4-methoxyphenyl)-6-N-[(2-methoxyphenyl)methyl]-2-methylpyrimidine-4,6-diamine
CID 112872842
4-N-(4-ethylphenyl)-6-N-[2-(2-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112874136
4-N-(3-chloro-4-fluorophenyl)-2-methyl-6-N-(3-methylbutyl)pyrimidine-4,6-diamine
CID 112876167
4-N-[(4-fluorophenyl)methyl]-6-N-[2-(2-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112872453
2-N-(4-chlorophenyl)-4-N-[2-(2-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112920981
6-N-butyl-4-N-[2-(2-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112867874
4-N-(2,4-dichlorophenyl)-6-N-[(2-methoxyphenyl)methyl]-2-methylpyrimidine-4,6-diamine
CID 112872879
4-N-(3-fluoro-4-methoxyphenyl)-2-methyl-6-N-propylpyrimidine-4,6-diamine
CID 80771186
4-N-(3-chloro-4-methoxyphenyl)-6-N-[(4-chlorophenyl)methyl]-2-methylpyrimidine-4,6-diamine
CID 112872728
6-N-[2-(2-fluorophenyl)ethyl]-2-methyl-4-N-(4-propan-2-yloxyphenyl)pyrimidine-4,6-diamine
CID 112873973
4-N-(3-chlorophenyl)-6-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4,6-diamine
CID 112861528

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-6-N-[2-(2-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-6-N-[2-(2-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine (CID 112874149) is 4-N-(3-chloro-4-fluorophenyl)-6-N-[2-(2-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-chloro-4-fluorophenyl)-6-N-[2-(2-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-chloro-4-fluorophenyl)-6-N-[2-(2-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine is COc1ccccc1CCNc1cc(Nc2ccc(F)c(Cl)c2)nc(C)n1.
What is the InChIKey of 4-N-(3-chloro-4-fluorophenyl)-6-N-[2-(2-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine?
The InChIKey is BUHUEBJWTPVZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O/c1-13-24-19(23-10-9-14-5-3-4-6-18(14)27-2)12-20(25-13)26-15-7-8-17(22)16(21)11-15/h3-8,11-12H,9-10H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 4-N-(3-chloro-4-fluorophenyl)-6-N-[2-(2-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine?
4-N-(3-chloro-4-fluorophenyl)-6-N-[2-(2-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine has a molecular weight of 386.86 g/mol, XLogP of 4.98, 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-4-fluorophenyl)-6-N-[2-(2-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 112874149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).