6-(4-methoxyphenyl)-4-N-octylpyrimidine-2,4-diamine

C19H28N4O — CID 75815438

IUPAC6-(4-methoxyphenyl)-4-N-octylpyrimidine-2,4-diamine
SMILESCCCCCCCCNc1cc(-c2ccc(OC)cc2)nc(N)n1
InChIInChI=1S/C19H28N4O/c1-3-4-5-6-7-8-13-21-18-14-17(22-19(20)23-18)15-9-11-16(24-2)12-10-15/h9-12,14H,3-8,13H2,1-2H3,(H3,20,21,22,23)
InChIKeyHPTZTRACBOHBMX-UHFFFAOYSA-N
MW328.46 g/mol
LogP4.51
Rot. Bonds10

About 6-(4-methoxyphenyl)-4-N-octylpyrimidine-2,4-diamine

6-(4-methoxyphenyl)-4-N-octylpyrimidine-2,4-diamine (PubChem CID 75815438) has the molecular formula C19H28N4O and a molecular weight of 328.46 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-4-N-octylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-4-N-octylpyrimidine-2,4-diamine
PubChem CID75815438
Molecular FormulaC19H28N4O
Molecular Weight328.46 g/mol
Exact Mass328.23
IUPAC Name6-(4-methoxyphenyl)-4-N-octylpyrimidine-2,4-diamine
SMILESCCCCCCCCNc1cc(-c2ccc(OC)cc2)nc(N)n1
InChIInChI=1S/C19H28N4O/c1-3-4-5-6-7-8-13-21-18-14-17(22-19(20)23-18)15-9-11-16(24-2)12-10-15/h9-12,14H,3-8,13H2,1-2H3,(H3,20,21,22,23)
InChIKeyHPTZTRACBOHBMX-UHFFFAOYSA-N
XLogP4.51
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 54.51
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 6-(4-methoxyphenyl)-4-N-octylpyrimidine-2,4-diamine?
The IUPAC name of 6-(4-methoxyphenyl)-4-N-octylpyrimidine-2,4-diamine (CID 75815438) is 6-(4-methoxyphenyl)-4-N-octylpyrimidine-2,4-diamine.
What is the SMILES notation for 6-(4-methoxyphenyl)-4-N-octylpyrimidine-2,4-diamine?
The canonical SMILES for 6-(4-methoxyphenyl)-4-N-octylpyrimidine-2,4-diamine is CCCCCCCCNc1cc(-c2ccc(OC)cc2)nc(N)n1.
What is the InChIKey of 6-(4-methoxyphenyl)-4-N-octylpyrimidine-2,4-diamine?
The InChIKey is HPTZTRACBOHBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O/c1-3-4-5-6-7-8-13-21-18-14-17(22-19(20)23-18)15-9-11-16(24-2)12-10-15/h9-12,14H,3-8,13H2,1-2H3,(H3,20,21,22,23).
What are the key properties of 6-(4-methoxyphenyl)-4-N-octylpyrimidine-2,4-diamine?
6-(4-methoxyphenyl)-4-N-octylpyrimidine-2,4-diamine has a molecular weight of 328.46 g/mol, XLogP of 4.51, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-4-N-octylpyrimidine-2,4-diamine is sourced from PubChem (CID 75815438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).