5-chloro-N-[2-(2-ethyl-4-propan-2-ylphenoxy)ethyl]-6-methylpyrimidin-4-amine

C18H24ClN3O — CID 15588061

IUPAC5-chloro-N-[2-(2-ethyl-4-propan-2-ylphenoxy)ethyl]-6-methylpyrimidin-4-amine
SMILESCCc1cc(C(C)C)ccc1OCCNc1ncnc(C)c1Cl
InChIInChI=1S/C18H24ClN3O/c1-5-14-10-15(12(2)3)6-7-16(14)23-9-8-20-18-17(19)13(4)21-11-22-18/h6-7,10-12H,5,8-9H2,1-4H3,(H,20,21,22)
InChIKeyDDWANJUUPZDRIA-UHFFFAOYSA-N
MW333.86 g/mol
LogP4.62
Rot. Bonds7

About 5-chloro-N-[2-(2-ethyl-4-propan-2-ylphenoxy)ethyl]-6-methylpyrimidin-4-amine

5-chloro-N-[2-(2-ethyl-4-propan-2-ylphenoxy)ethyl]-6-methylpyrimidin-4-amine (PubChem CID 15588061) has the molecular formula C18H24ClN3O and a molecular weight of 333.86 g/mol. Its IUPAC name is 5-chloro-N-[2-(2-ethyl-4-propan-2-ylphenoxy)ethyl]-6-methylpyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-N-[2-(2-ethyl-4-propan-2-ylphenoxy)ethyl]-6-methylpyrimidin-4-amine
PubChem CID15588061
Molecular FormulaC18H24ClN3O
Molecular Weight333.86 g/mol
Exact Mass333.16
IUPAC Name5-chloro-N-[2-(2-ethyl-4-propan-2-ylphenoxy)ethyl]-6-methylpyrimidin-4-amine
SMILESCCc1cc(C(C)C)ccc1OCCNc1ncnc(C)c1Cl
InChIInChI=1S/C18H24ClN3O/c1-5-14-10-15(12(2)3)6-7-16(14)23-9-8-20-18-17(19)13(4)21-11-22-18/h6-7,10-12H,5,8-9H2,1-4H3,(H,20,21,22)
InChIKeyDDWANJUUPZDRIA-UHFFFAOYSA-N
XLogP4.62
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.86
LogP ≤ 54.62
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 5-chloro-N-[2-(2-ethyl-4-propan-2-ylphenoxy)ethyl]-6-methylpyrimidin-4-amine?
The IUPAC name of 5-chloro-N-[2-(2-ethyl-4-propan-2-ylphenoxy)ethyl]-6-methylpyrimidin-4-amine (CID 15588061) is 5-chloro-N-[2-(2-ethyl-4-propan-2-ylphenoxy)ethyl]-6-methylpyrimidin-4-amine.
What is the SMILES notation for 5-chloro-N-[2-(2-ethyl-4-propan-2-ylphenoxy)ethyl]-6-methylpyrimidin-4-amine?
The canonical SMILES for 5-chloro-N-[2-(2-ethyl-4-propan-2-ylphenoxy)ethyl]-6-methylpyrimidin-4-amine is CCc1cc(C(C)C)ccc1OCCNc1ncnc(C)c1Cl.
What is the InChIKey of 5-chloro-N-[2-(2-ethyl-4-propan-2-ylphenoxy)ethyl]-6-methylpyrimidin-4-amine?
The InChIKey is DDWANJUUPZDRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O/c1-5-14-10-15(12(2)3)6-7-16(14)23-9-8-20-18-17(19)13(4)21-11-22-18/h6-7,10-12H,5,8-9H2,1-4H3,(H,20,21,22).
What are the key properties of 5-chloro-N-[2-(2-ethyl-4-propan-2-ylphenoxy)ethyl]-6-methylpyrimidin-4-amine?
5-chloro-N-[2-(2-ethyl-4-propan-2-ylphenoxy)ethyl]-6-methylpyrimidin-4-amine has a molecular weight of 333.86 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(2-ethyl-4-propan-2-ylphenoxy)ethyl]-6-methylpyrimidin-4-amine is sourced from PubChem (CID 15588061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).