5-chloro-6-methyl-N-[2-(2-methyl-4-pentan-2-ylphenoxy)ethyl]pyrimidin-4-amine

C19H26ClN3O — CID 15588049

IUPAC5-chloro-6-methyl-N-[2-(2-methyl-4-pentan-2-ylphenoxy)ethyl]pyrimidin-4-amine
SMILESCCCC(C)c1ccc(OCCNc2ncnc(C)c2Cl)c(C)c1
InChIInChI=1S/C19H26ClN3O/c1-5-6-13(2)16-7-8-17(14(3)11-16)24-10-9-21-19-18(20)15(4)22-12-23-19/h7-8,11-13H,5-6,9-10H2,1-4H3,(H,21,22,23)
InChIKeyXIGQMDRIXWNKKI-UHFFFAOYSA-N
MW347.89 g/mol
LogP5.14
Rot. Bonds8

About 5-chloro-6-methyl-N-[2-(2-methyl-4-pentan-2-ylphenoxy)ethyl]pyrimidin-4-amine

5-chloro-6-methyl-N-[2-(2-methyl-4-pentan-2-ylphenoxy)ethyl]pyrimidin-4-amine (PubChem CID 15588049) has the molecular formula C19H26ClN3O and a molecular weight of 347.89 g/mol. Its IUPAC name is 5-chloro-6-methyl-N-[2-(2-methyl-4-pentan-2-ylphenoxy)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-6-methyl-N-[2-(2-methyl-4-pentan-2-ylphenoxy)ethyl]pyrimidin-4-amine
PubChem CID15588049
Molecular FormulaC19H26ClN3O
Molecular Weight347.89 g/mol
Exact Mass347.18
IUPAC Name5-chloro-6-methyl-N-[2-(2-methyl-4-pentan-2-ylphenoxy)ethyl]pyrimidin-4-amine
SMILESCCCC(C)c1ccc(OCCNc2ncnc(C)c2Cl)c(C)c1
InChIInChI=1S/C19H26ClN3O/c1-5-6-13(2)16-7-8-17(14(3)11-16)24-10-9-21-19-18(20)15(4)22-12-23-19/h7-8,11-13H,5-6,9-10H2,1-4H3,(H,21,22,23)
InChIKeyXIGQMDRIXWNKKI-UHFFFAOYSA-N
XLogP5.14
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.89
LogP ≤ 55.14
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-6-methyl-N-[2-(2-methyl-4-pentan-2-ylphenoxy)ethyl]pyrimidin-4-amine?
The IUPAC name of 5-chloro-6-methyl-N-[2-(2-methyl-4-pentan-2-ylphenoxy)ethyl]pyrimidin-4-amine (CID 15588049) is 5-chloro-6-methyl-N-[2-(2-methyl-4-pentan-2-ylphenoxy)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 5-chloro-6-methyl-N-[2-(2-methyl-4-pentan-2-ylphenoxy)ethyl]pyrimidin-4-amine?
The canonical SMILES for 5-chloro-6-methyl-N-[2-(2-methyl-4-pentan-2-ylphenoxy)ethyl]pyrimidin-4-amine is CCCC(C)c1ccc(OCCNc2ncnc(C)c2Cl)c(C)c1.
What is the InChIKey of 5-chloro-6-methyl-N-[2-(2-methyl-4-pentan-2-ylphenoxy)ethyl]pyrimidin-4-amine?
The InChIKey is XIGQMDRIXWNKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O/c1-5-6-13(2)16-7-8-17(14(3)11-16)24-10-9-21-19-18(20)15(4)22-12-23-19/h7-8,11-13H,5-6,9-10H2,1-4H3,(H,21,22,23).
What are the key properties of 5-chloro-6-methyl-N-[2-(2-methyl-4-pentan-2-ylphenoxy)ethyl]pyrimidin-4-amine?
5-chloro-6-methyl-N-[2-(2-methyl-4-pentan-2-ylphenoxy)ethyl]pyrimidin-4-amine has a molecular weight of 347.89 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-methyl-N-[2-(2-methyl-4-pentan-2-ylphenoxy)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 15588049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).