4-N-(3-fluoro-2-methylphenyl)-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine

C23H26FN5O — CID 54764412

IUPAC4-N-(3-fluoro-2-methylphenyl)-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nc(Nc3cccc(F)c3C)cc(N3CCCCC3)n2)cc1
InChIInChI=1S/C23H26FN5O/c1-16-19(24)7-6-8-20(16)26-21-15-22(29-13-4-3-5-14-29)28-23(27-21)25-17-9-11-18(30-2)12-10-17/h6-12,15H,3-5,13-14H2,1-2H3,(H2,25,26,27,28)
InChIKeyZKYOWGSTUGDVHN-UHFFFAOYSA-N
MW407.49 g/mol
LogP5.41
Rot. Bonds6

About 4-N-(3-fluoro-2-methylphenyl)-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine

4-N-(3-fluoro-2-methylphenyl)-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine (PubChem CID 54764412) has the molecular formula C23H26FN5O and a molecular weight of 407.49 g/mol. Its IUPAC name is 4-N-(3-fluoro-2-methylphenyl)-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-fluoro-2-methylphenyl)-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine
PubChem CID54764412
Molecular FormulaC23H26FN5O
Molecular Weight407.49 g/mol
Exact Mass407.21
IUPAC Name4-N-(3-fluoro-2-methylphenyl)-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nc(Nc3cccc(F)c3C)cc(N3CCCCC3)n2)cc1
InChIInChI=1S/C23H26FN5O/c1-16-19(24)7-6-8-20(16)26-21-15-22(29-13-4-3-5-14-29)28-23(27-21)25-17-9-11-18(30-2)12-10-17/h6-12,15H,3-5,13-14H2,1-2H3,(H2,25,26,27,28)
InChIKeyZKYOWGSTUGDVHN-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-(3-fluoro-2-methylphenyl)-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-fluoro-2-methylphenyl)-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine (CID 54764412) is 4-N-(3-fluoro-2-methylphenyl)-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-fluoro-2-methylphenyl)-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-fluoro-2-methylphenyl)-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine is COc1ccc(Nc2nc(Nc3cccc(F)c3C)cc(N3CCCCC3)n2)cc1.
What is the InChIKey of 4-N-(3-fluoro-2-methylphenyl)-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine?
The InChIKey is ZKYOWGSTUGDVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O/c1-16-19(24)7-6-8-20(16)26-21-15-22(29-13-4-3-5-14-29)28-23(27-21)25-17-9-11-18(30-2)12-10-17/h6-12,15H,3-5,13-14H2,1-2H3,(H2,25,26,27,28).
What are the key properties of 4-N-(3-fluoro-2-methylphenyl)-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine?
4-N-(3-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-(3-fluoro-2-methylphenyl)-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 54764412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).