5-[(3-heptoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine

C19H28N4O — CID 10544281

IUPAC5-[(3-heptoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
SMILESCCCCCCCOc1cccc(Cc2c(C)nc(N)nc2N)c1
InChIInChI=1S/C19H28N4O/c1-3-4-5-6-7-11-24-16-10-8-9-15(12-16)13-17-14(2)22-19(21)23-18(17)20/h8-10,12H,3-7,11,13H2,1-2H3,(H4,20,21,22,23)
InChIKeyUOCBHAOIGSQTKH-UHFFFAOYSA-N
MW328.46 g/mol
LogP3.89
Rot. Bonds9

About 5-[(3-heptoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine

5-[(3-heptoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 10544281) has the molecular formula C19H28N4O and a molecular weight of 328.46 g/mol. Its IUPAC name is 5-[(3-heptoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[(3-heptoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
PubChem CID10544281
Molecular FormulaC19H28N4O
Molecular Weight328.46 g/mol
Exact Mass328.23
IUPAC Name5-[(3-heptoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
SMILESCCCCCCCOc1cccc(Cc2c(C)nc(N)nc2N)c1
InChIInChI=1S/C19H28N4O/c1-3-4-5-6-7-11-24-16-10-8-9-15(12-16)13-17-14(2)22-19(21)23-18(17)20/h8-10,12H,3-7,11,13H2,1-2H3,(H4,20,21,22,23)
InChIKeyUOCBHAOIGSQTKH-UHFFFAOYSA-N
XLogP3.89
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.89
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-[(3-heptoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 5-[(3-heptoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine (CID 10544281) is 5-[(3-heptoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-[(3-heptoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 5-[(3-heptoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine is CCCCCCCOc1cccc(Cc2c(C)nc(N)nc2N)c1.
What is the InChIKey of 5-[(3-heptoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is UOCBHAOIGSQTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O/c1-3-4-5-6-7-11-24-16-10-8-9-15(12-16)13-17-14(2)22-19(21)23-18(17)20/h8-10,12H,3-7,11,13H2,1-2H3,(H4,20,21,22,23).
What are the key properties of 5-[(3-heptoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine?
5-[(3-heptoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 328.46 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-heptoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 10544281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).