4-N-(4-fluoro-2-methylphenyl)-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine

C23H26FN5O — CID 57395995

IUPAC4-N-(4-fluoro-2-methylphenyl)-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nc(Nc3ccc(F)cc3C)cc(N3CCCCC3)n2)cc1
InChIInChI=1S/C23H26FN5O/c1-16-14-17(24)6-11-20(16)26-21-15-22(29-12-4-3-5-13-29)28-23(27-21)25-18-7-9-19(30-2)10-8-18/h6-11,14-15H,3-5,12-13H2,1-2H3,(H2,25,26,27,28)
InChIKeyCZOLAOWNMUBTGH-UHFFFAOYSA-N
MW407.49 g/mol
LogP5.41
Rot. Bonds6

About 4-N-(4-fluoro-2-methylphenyl)-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine

4-N-(4-fluoro-2-methylphenyl)-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine (PubChem CID 57395995) has the molecular formula C23H26FN5O and a molecular weight of 407.49 g/mol. Its IUPAC name is 4-N-(4-fluoro-2-methylphenyl)-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-fluoro-2-methylphenyl)-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine
PubChem CID57395995
Molecular FormulaC23H26FN5O
Molecular Weight407.49 g/mol
Exact Mass407.21
IUPAC Name4-N-(4-fluoro-2-methylphenyl)-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nc(Nc3ccc(F)cc3C)cc(N3CCCCC3)n2)cc1
InChIInChI=1S/C23H26FN5O/c1-16-14-17(24)6-11-20(16)26-21-15-22(29-12-4-3-5-13-29)28-23(27-21)25-18-7-9-19(30-2)10-8-18/h6-11,14-15H,3-5,12-13H2,1-2H3,(H2,25,26,27,28)
InChIKeyCZOLAOWNMUBTGH-UHFFFAOYSA-N
XLogP5.41
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.49
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-(4-fluoro-2-methylphenyl)-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(4-fluoro-2-methylphenyl)-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine (CID 57395995) is 4-N-(4-fluoro-2-methylphenyl)-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(4-fluoro-2-methylphenyl)-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(4-fluoro-2-methylphenyl)-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine is COc1ccc(Nc2nc(Nc3ccc(F)cc3C)cc(N3CCCCC3)n2)cc1.
What is the InChIKey of 4-N-(4-fluoro-2-methylphenyl)-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine?
The InChIKey is CZOLAOWNMUBTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O/c1-16-14-17(24)6-11-20(16)26-21-15-22(29-12-4-3-5-13-29)28-23(27-21)25-18-7-9-19(30-2)10-8-18/h6-11,14-15H,3-5,12-13H2,1-2H3,(H2,25,26,27,28).
What are the key properties of 4-N-(4-fluoro-2-methylphenyl)-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine?
4-N-(4-fluoro-2-methylphenyl)-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine has a molecular weight of 407.49 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-fluoro-2-methylphenyl)-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 57395995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).