5-fluoro-2-N-[(2-hexoxy-4-methylphenyl)methyl]-4-N-methylpyrimidine-2,4-diamine

C19H27FN4O — CID 166382161

IUPAC5-fluoro-2-N-[(2-hexoxy-4-methylphenyl)methyl]-4-N-methylpyrimidine-2,4-diamine
SMILESCCCCCCOc1cc(C)ccc1CNc1ncc(F)c(NC)n1
InChIInChI=1S/C19H27FN4O/c1-4-5-6-7-10-25-17-11-14(2)8-9-15(17)12-22-19-23-13-16(20)18(21-3)24-19/h8-9,11,13H,4-7,10,12H2,1-3H3,(H2,21,22,23,24)
InChIKeyHQLBAUKEBHLAAH-UHFFFAOYSA-N
MW346.45 g/mol
LogP4.54
Rot. Bonds10

About 5-fluoro-2-N-[(2-hexoxy-4-methylphenyl)methyl]-4-N-methylpyrimidine-2,4-diamine

5-fluoro-2-N-[(2-hexoxy-4-methylphenyl)methyl]-4-N-methylpyrimidine-2,4-diamine (PubChem CID 166382161) has the molecular formula C19H27FN4O and a molecular weight of 346.45 g/mol. Its IUPAC name is 5-fluoro-2-N-[(2-hexoxy-4-methylphenyl)methyl]-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-2-N-[(2-hexoxy-4-methylphenyl)methyl]-4-N-methylpyrimidine-2,4-diamine
PubChem CID166382161
Molecular FormulaC19H27FN4O
Molecular Weight346.45 g/mol
Exact Mass346.22
IUPAC Name5-fluoro-2-N-[(2-hexoxy-4-methylphenyl)methyl]-4-N-methylpyrimidine-2,4-diamine
SMILESCCCCCCOc1cc(C)ccc1CNc1ncc(F)c(NC)n1
InChIInChI=1S/C19H27FN4O/c1-4-5-6-7-10-25-17-11-14(2)8-9-15(17)12-22-19-23-13-16(20)18(21-3)24-19/h8-9,11,13H,4-7,10,12H2,1-3H3,(H2,21,22,23,24)
InChIKeyHQLBAUKEBHLAAH-UHFFFAOYSA-N
XLogP4.54
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-N-[(2-hexoxy-4-methylphenyl)methyl]-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-2-N-[(2-hexoxy-4-methylphenyl)methyl]-4-N-methylpyrimidine-2,4-diamine (CID 166382161) is 5-fluoro-2-N-[(2-hexoxy-4-methylphenyl)methyl]-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-2-N-[(2-hexoxy-4-methylphenyl)methyl]-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-2-N-[(2-hexoxy-4-methylphenyl)methyl]-4-N-methylpyrimidine-2,4-diamine is CCCCCCOc1cc(C)ccc1CNc1ncc(F)c(NC)n1.
What is the InChIKey of 5-fluoro-2-N-[(2-hexoxy-4-methylphenyl)methyl]-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is HQLBAUKEBHLAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN4O/c1-4-5-6-7-10-25-17-11-14(2)8-9-15(17)12-22-19-23-13-16(20)18(21-3)24-19/h8-9,11,13H,4-7,10,12H2,1-3H3,(H2,21,22,23,24).
What are the key properties of 5-fluoro-2-N-[(2-hexoxy-4-methylphenyl)methyl]-4-N-methylpyrimidine-2,4-diamine?
5-fluoro-2-N-[(2-hexoxy-4-methylphenyl)methyl]-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 346.45 g/mol, XLogP of 4.54, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-N-[(2-hexoxy-4-methylphenyl)methyl]-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 166382161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).