2-N-[4-(diethylamino)phenyl]-4-N-(3-fluorophenyl)-6-methylpyrimidine-2,4-diamine

C21H24FN5 — CID 112931751

IUPAC2-N-[4-(diethylamino)phenyl]-4-N-(3-fluorophenyl)-6-methylpyrimidine-2,4-diamine
SMILESCCN(CC)c1ccc(Nc2nc(C)cc(Nc3cccc(F)c3)n2)cc1
InChIInChI=1S/C21H24FN5/c1-4-27(5-2)19-11-9-17(10-12-19)25-21-23-15(3)13-20(26-21)24-18-8-6-7-16(22)14-18/h6-14H,4-5H2,1-3H3,(H2,23,24,25,26)
InChIKeyICBQTVWDCZSNFS-UHFFFAOYSA-N
MW365.46 g/mol
LogP5.26
Rot. Bonds7

About 2-N-[4-(diethylamino)phenyl]-4-N-(3-fluorophenyl)-6-methylpyrimidine-2,4-diamine

2-N-[4-(diethylamino)phenyl]-4-N-(3-fluorophenyl)-6-methylpyrimidine-2,4-diamine (PubChem CID 112931751) has the molecular formula C21H24FN5 and a molecular weight of 365.46 g/mol. Its IUPAC name is 2-N-[4-(diethylamino)phenyl]-4-N-(3-fluorophenyl)-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(diethylamino)phenyl]-4-N-(3-fluorophenyl)-6-methylpyrimidine-2,4-diamine
PubChem CID112931751
Molecular FormulaC21H24FN5
Molecular Weight365.46 g/mol
Exact Mass365.20
IUPAC Name2-N-[4-(diethylamino)phenyl]-4-N-(3-fluorophenyl)-6-methylpyrimidine-2,4-diamine
SMILESCCN(CC)c1ccc(Nc2nc(C)cc(Nc3cccc(F)c3)n2)cc1
InChIInChI=1S/C21H24FN5/c1-4-27(5-2)19-11-9-17(10-12-19)25-21-23-15(3)13-20(26-21)24-18-8-6-7-16(22)14-18/h6-14H,4-5H2,1-3H3,(H2,23,24,25,26)
InChIKeyICBQTVWDCZSNFS-UHFFFAOYSA-N
XLogP5.26
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.46
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-N-(3-fluorophenyl)-6-methyl-4-N-phenylpyrimidine-2,4-diamine
CID 112926861
2-N-(4-tert-butylphenyl)-4-N-(3-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112929285
2-N-(3-fluorophenyl)-6-methyl-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112931850
4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112931888
2-N-(3-bromophenyl)-4-N-(3-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112931864
1-[4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
CID 112931474
4-N-[4-(diethylamino)phenyl]-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112920915
4-N-(2,6-dimethylphenyl)-2-N-(3-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112928394
1-N-(2,6-dimethylpyrimidin-4-yl)-4-N,4-N-diethylbenzene-1,4-diamine
CID 22695662
4-N-[4-(diethylamino)phenyl]-2-N-(2-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112930510
2-N-[4-(diethylamino)phenyl]-4-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112920616
2-N-(3-bromophenyl)-4-N-(4-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112929488

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(diethylamino)phenyl]-4-N-(3-fluorophenyl)-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-(diethylamino)phenyl]-4-N-(3-fluorophenyl)-6-methylpyrimidine-2,4-diamine (CID 112931751) is 2-N-[4-(diethylamino)phenyl]-4-N-(3-fluorophenyl)-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(diethylamino)phenyl]-4-N-(3-fluorophenyl)-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-(diethylamino)phenyl]-4-N-(3-fluorophenyl)-6-methylpyrimidine-2,4-diamine is CCN(CC)c1ccc(Nc2nc(C)cc(Nc3cccc(F)c3)n2)cc1.
What is the InChIKey of 2-N-[4-(diethylamino)phenyl]-4-N-(3-fluorophenyl)-6-methylpyrimidine-2,4-diamine?
The InChIKey is ICBQTVWDCZSNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5/c1-4-27(5-2)19-11-9-17(10-12-19)25-21-23-15(3)13-20(26-21)24-18-8-6-7-16(22)14-18/h6-14H,4-5H2,1-3H3,(H2,23,24,25,26).
What are the key properties of 2-N-[4-(diethylamino)phenyl]-4-N-(3-fluorophenyl)-6-methylpyrimidine-2,4-diamine?
2-N-[4-(diethylamino)phenyl]-4-N-(3-fluorophenyl)-6-methylpyrimidine-2,4-diamine has a molecular weight of 365.46 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(diethylamino)phenyl]-4-N-(3-fluorophenyl)-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112931751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).