5-chloro-N-[2-(2-hexyl-6-methylphenoxy)ethyl]-6-methylpyrimidin-4-amine

C20H28ClN3O — CID 13075403

IUPAC5-chloro-N-[2-(2-hexyl-6-methylphenoxy)ethyl]-6-methylpyrimidin-4-amine
SMILESCCCCCCc1cccc(C)c1OCCNc1ncnc(C)c1Cl
InChIInChI=1S/C20H28ClN3O/c1-4-5-6-7-10-17-11-8-9-15(2)19(17)25-13-12-22-20-18(21)16(3)23-14-24-20/h8-9,11,14H,4-7,10,12-13H2,1-3H3,(H,22,23,24)
InChIKeyRVNDDPXCKLZKRW-UHFFFAOYSA-N
MW361.92 g/mol
LogP5.36
Rot. Bonds10

About 5-chloro-N-[2-(2-hexyl-6-methylphenoxy)ethyl]-6-methylpyrimidin-4-amine

5-chloro-N-[2-(2-hexyl-6-methylphenoxy)ethyl]-6-methylpyrimidin-4-amine (PubChem CID 13075403) has the molecular formula C20H28ClN3O and a molecular weight of 361.92 g/mol. Its IUPAC name is 5-chloro-N-[2-(2-hexyl-6-methylphenoxy)ethyl]-6-methylpyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-N-[2-(2-hexyl-6-methylphenoxy)ethyl]-6-methylpyrimidin-4-amine
PubChem CID13075403
Molecular FormulaC20H28ClN3O
Molecular Weight361.92 g/mol
Exact Mass361.19
IUPAC Name5-chloro-N-[2-(2-hexyl-6-methylphenoxy)ethyl]-6-methylpyrimidin-4-amine
SMILESCCCCCCc1cccc(C)c1OCCNc1ncnc(C)c1Cl
InChIInChI=1S/C20H28ClN3O/c1-4-5-6-7-10-17-11-8-9-15(2)19(17)25-13-12-22-20-18(21)16(3)23-14-24-20/h8-9,11,14H,4-7,10,12-13H2,1-3H3,(H,22,23,24)
InChIKeyRVNDDPXCKLZKRW-UHFFFAOYSA-N
XLogP5.36
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.92
LogP ≤ 55.36
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-hexyl-6-methylphenoxy)ethyl]-6-methylpyrimidin-4-amine?
The IUPAC name of 5-chloro-N-[2-(2-hexyl-6-methylphenoxy)ethyl]-6-methylpyrimidin-4-amine (CID 13075403) is 5-chloro-N-[2-(2-hexyl-6-methylphenoxy)ethyl]-6-methylpyrimidin-4-amine.
What is the SMILES notation for 5-chloro-N-[2-(2-hexyl-6-methylphenoxy)ethyl]-6-methylpyrimidin-4-amine?
The canonical SMILES for 5-chloro-N-[2-(2-hexyl-6-methylphenoxy)ethyl]-6-methylpyrimidin-4-amine is CCCCCCc1cccc(C)c1OCCNc1ncnc(C)c1Cl.
What is the InChIKey of 5-chloro-N-[2-(2-hexyl-6-methylphenoxy)ethyl]-6-methylpyrimidin-4-amine?
The InChIKey is RVNDDPXCKLZKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN3O/c1-4-5-6-7-10-17-11-8-9-15(2)19(17)25-13-12-22-20-18(21)16(3)23-14-24-20/h8-9,11,14H,4-7,10,12-13H2,1-3H3,(H,22,23,24).
What are the key properties of 5-chloro-N-[2-(2-hexyl-6-methylphenoxy)ethyl]-6-methylpyrimidin-4-amine?
5-chloro-N-[2-(2-hexyl-6-methylphenoxy)ethyl]-6-methylpyrimidin-4-amine has a molecular weight of 361.92 g/mol, XLogP of 5.36, 10 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-hexyl-6-methylphenoxy)ethyl]-6-methylpyrimidin-4-amine is sourced from PubChem (CID 13075403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).