N-(5-methylhexyl)-6-propoxypyrimidin-4-amine

C14H25N3O — CID 115326257

IUPACN-(5-methylhexyl)-6-propoxypyrimidin-4-amine
SMILESCCCOc1cc(NCCCCC(C)C)ncn1
InChIInChI=1S/C14H25N3O/c1-4-9-18-14-10-13(16-11-17-14)15-8-6-5-7-12(2)3/h10-12H,4-9H2,1-3H3,(H,15,16,17)
InChIKeySPRQBMJWHCTLKN-UHFFFAOYSA-N
MW251.37 g/mol
LogP3.50
Rot. Bonds9

About N-(5-methylhexyl)-6-propoxypyrimidin-4-amine

N-(5-methylhexyl)-6-propoxypyrimidin-4-amine (PubChem CID 115326257) has the molecular formula C14H25N3O and a molecular weight of 251.37 g/mol. Its IUPAC name is N-(5-methylhexyl)-6-propoxypyrimidin-4-amine.

Molecular Properties

Compound NameN-(5-methylhexyl)-6-propoxypyrimidin-4-amine
PubChem CID115326257
Molecular FormulaC14H25N3O
Molecular Weight251.37 g/mol
Exact Mass251.20
IUPAC NameN-(5-methylhexyl)-6-propoxypyrimidin-4-amine
SMILESCCCOc1cc(NCCCCC(C)C)ncn1
InChIInChI=1S/C14H25N3O/c1-4-9-18-14-10-13(16-11-17-14)15-8-6-5-7-12(2)3/h10-12H,4-9H2,1-3H3,(H,15,16,17)
InChIKeySPRQBMJWHCTLKN-UHFFFAOYSA-N
XLogP3.50
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-(5-methylhexyl)-6-propoxypyrimidin-4-amine?
The IUPAC name of N-(5-methylhexyl)-6-propoxypyrimidin-4-amine (CID 115326257) is N-(5-methylhexyl)-6-propoxypyrimidin-4-amine.
What is the SMILES notation for N-(5-methylhexyl)-6-propoxypyrimidin-4-amine?
The canonical SMILES for N-(5-methylhexyl)-6-propoxypyrimidin-4-amine is CCCOc1cc(NCCCCC(C)C)ncn1.
What is the InChIKey of N-(5-methylhexyl)-6-propoxypyrimidin-4-amine?
The InChIKey is SPRQBMJWHCTLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O/c1-4-9-18-14-10-13(16-11-17-14)15-8-6-5-7-12(2)3/h10-12H,4-9H2,1-3H3,(H,15,16,17).
What are the key properties of N-(5-methylhexyl)-6-propoxypyrimidin-4-amine?
N-(5-methylhexyl)-6-propoxypyrimidin-4-amine has a molecular weight of 251.37 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methylhexyl)-6-propoxypyrimidin-4-amine is sourced from PubChem (CID 115326257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).