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

C22H25FN4O — CID 112920736

IUPAC4-N-[2-(4-fluorophenyl)ethyl]-2-N-[2-(3-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
SMILESCOc1cccc(CCNc2nc(C)cc(NCCc3ccc(F)cc3)n2)c1
InChIInChI=1S/C22H25FN4O/c1-16-14-21(24-12-10-17-6-8-19(23)9-7-17)27-22(26-16)25-13-11-18-4-3-5-20(15-18)28-2/h3-9,14-15H,10-13H2,1-2H3,(H2,24,25,26,27)
InChIKeyAZBJCXXKDYTVNJ-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.24
Rot. Bonds9

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

4-N-[2-(4-fluorophenyl)ethyl]-2-N-[2-(3-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 112920736) has the molecular formula C22H25FN4O and a molecular weight of 380.47 g/mol. Its IUPAC name is 4-N-[2-(4-fluorophenyl)ethyl]-2-N-[2-(3-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[2-(4-fluorophenyl)ethyl]-2-N-[2-(3-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
PubChem CID112920736
Molecular FormulaC22H25FN4O
Molecular Weight380.47 g/mol
Exact Mass380.20
IUPAC Name4-N-[2-(4-fluorophenyl)ethyl]-2-N-[2-(3-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
SMILESCOc1cccc(CCNc2nc(C)cc(NCCc3ccc(F)cc3)n2)c1
InChIInChI=1S/C22H25FN4O/c1-16-14-21(24-12-10-17-6-8-19(23)9-7-17)27-22(26-16)25-13-11-18-4-3-5-20(15-18)28-2/h3-9,14-15H,10-13H2,1-2H3,(H2,24,25,26,27)
InChIKeyAZBJCXXKDYTVNJ-UHFFFAOYSA-N
XLogP4.24
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-[2-(3-methoxyphenyl)ethyl]-2-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112921111
2-N-[2-(4-fluorophenyl)ethyl]-6-methyl-4-N-(2-phenylethyl)pyrimidine-2,4-diamine
CID 112920032
2-N-(3-methoxyphenyl)-4-N-[2-(3-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112921166
2-N-[2-(4-fluorophenyl)ethyl]-6-methyl-4-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112920850
2-N-[2-(4-methoxyphenyl)ethyl]-6-methyl-4-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112921379
4-N-[2-(3-methoxyphenyl)ethyl]-6-methyl-2-N-prop-2-enylpyrimidine-2,4-diamine
CID 112907924
4-N-(2,5-dimethoxyphenyl)-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112920901
4-N-(furan-2-ylmethyl)-2-N-[2-(3-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112915134
N-(4-fluorophenyl)-2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidine-4-carboxamide
CID 109331030
2-N-[2-(4-fluorophenyl)ethyl]-6-methyl-4-N-(3-methylbutyl)pyrimidine-2,4-diamine
CID 112920855
2-N-(3-chlorophenyl)-4-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112920785
2-N-[4-(dimethylamino)phenyl]-4-N-[2-(3-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112921183

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(4-fluorophenyl)ethyl]-2-N-[2-(3-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[2-(4-fluorophenyl)ethyl]-2-N-[2-(3-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine (CID 112920736) is 4-N-[2-(4-fluorophenyl)ethyl]-2-N-[2-(3-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[2-(4-fluorophenyl)ethyl]-2-N-[2-(3-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[2-(4-fluorophenyl)ethyl]-2-N-[2-(3-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine is COc1cccc(CCNc2nc(C)cc(NCCc3ccc(F)cc3)n2)c1.
What is the InChIKey of 4-N-[2-(4-fluorophenyl)ethyl]-2-N-[2-(3-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is AZBJCXXKDYTVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O/c1-16-14-21(24-12-10-17-6-8-19(23)9-7-17)27-22(26-16)25-13-11-18-4-3-5-20(15-18)28-2/h3-9,14-15H,10-13H2,1-2H3,(H2,24,25,26,27).
What are the key properties of 4-N-[2-(4-fluorophenyl)ethyl]-2-N-[2-(3-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine?
4-N-[2-(4-fluorophenyl)ethyl]-2-N-[2-(3-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 380.47 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(4-fluorophenyl)ethyl]-2-N-[2-(3-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112920736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).