6-methyl-5-[(4-methylphenyl)methyl]-N-octylpyrimidin-4-amine

C21H31N3 — CID 143373114

IUPAC6-methyl-5-[(4-methylphenyl)methyl]-N-octylpyrimidin-4-amine
SMILESCCCCCCCCNc1ncnc(C)c1Cc1ccc(C)cc1
InChIInChI=1S/C21H31N3/c1-4-5-6-7-8-9-14-22-21-20(18(3)23-16-24-21)15-19-12-10-17(2)11-13-19/h10-13,16H,4-9,14-15H2,1-3H3,(H,22,23,24)
InChIKeyDRYJPHORVQEQPT-UHFFFAOYSA-N
MW325.50 g/mol
LogP5.46
Rot. Bonds10

About 6-methyl-5-[(4-methylphenyl)methyl]-N-octylpyrimidin-4-amine

6-methyl-5-[(4-methylphenyl)methyl]-N-octylpyrimidin-4-amine (PubChem CID 143373114) has the molecular formula C21H31N3 and a molecular weight of 325.50 g/mol. Its IUPAC name is 6-methyl-5-[(4-methylphenyl)methyl]-N-octylpyrimidin-4-amine.

Molecular Properties

Compound Name6-methyl-5-[(4-methylphenyl)methyl]-N-octylpyrimidin-4-amine
PubChem CID143373114
Molecular FormulaC21H31N3
Molecular Weight325.50 g/mol
Exact Mass325.25
IUPAC Name6-methyl-5-[(4-methylphenyl)methyl]-N-octylpyrimidin-4-amine
SMILESCCCCCCCCNc1ncnc(C)c1Cc1ccc(C)cc1
InChIInChI=1S/C21H31N3/c1-4-5-6-7-8-9-14-22-21-20(18(3)23-16-24-21)15-19-12-10-17(2)11-13-19/h10-13,16H,4-9,14-15H2,1-3H3,(H,22,23,24)
InChIKeyDRYJPHORVQEQPT-UHFFFAOYSA-N
XLogP5.46
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.50
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-N-hexadecyl-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine
CID 19142422
6-N-ethyl-5-methyl-4-N-octylpyrimidine-4,6-diamine
CID 115565379
5-ethyl-N-[2-(4-heptyl-2-methylphenoxy)ethyl]-6-methylpyrimidin-4-amine
CID 13075355
4-methyl-N-octylaniline
CID 11816856
5-methyl-N-pentylquinazolin-4-amine
CID 25175828
4-N-hexadecyl-6-hydrazinylpyrimidine-4,5-diamine
CID 19142423
N-hexyl-6-methoxy-5-methylpyrimidin-4-amine
CID 66325235
4-N-hexyl-5-propan-2-yl-6-N-propylpyrimidine-4,6-diamine
CID 80836424
N-butyl-6-chloro-5-methylpyrimidin-4-amine
CID 63729913
5-benzyl-6-methyl-N-phenylpyrimidin-4-amine
CID 172636149
N-octylthieno[2,3-d]pyrimidin-4-amine
CID 13038312
N-[(4-methylphenyl)methyl]octan-1-amine;hydrochloride
CID 17331169

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-[(4-methylphenyl)methyl]-N-octylpyrimidin-4-amine?
The IUPAC name of 6-methyl-5-[(4-methylphenyl)methyl]-N-octylpyrimidin-4-amine (CID 143373114) is 6-methyl-5-[(4-methylphenyl)methyl]-N-octylpyrimidin-4-amine.
What is the SMILES notation for 6-methyl-5-[(4-methylphenyl)methyl]-N-octylpyrimidin-4-amine?
The canonical SMILES for 6-methyl-5-[(4-methylphenyl)methyl]-N-octylpyrimidin-4-amine is CCCCCCCCNc1ncnc(C)c1Cc1ccc(C)cc1.
What is the InChIKey of 6-methyl-5-[(4-methylphenyl)methyl]-N-octylpyrimidin-4-amine?
The InChIKey is DRYJPHORVQEQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3/c1-4-5-6-7-8-9-14-22-21-20(18(3)23-16-24-21)15-19-12-10-17(2)11-13-19/h10-13,16H,4-9,14-15H2,1-3H3,(H,22,23,24).
What are the key properties of 6-methyl-5-[(4-methylphenyl)methyl]-N-octylpyrimidin-4-amine?
6-methyl-5-[(4-methylphenyl)methyl]-N-octylpyrimidin-4-amine has a molecular weight of 325.50 g/mol, XLogP of 5.46, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-[(4-methylphenyl)methyl]-N-octylpyrimidin-4-amine is sourced from PubChem (CID 143373114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).