5-chloro-6-methyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]pyrimidin-4-amine

C16H20ClN3O — CID 15588038

IUPAC5-chloro-6-methyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]pyrimidin-4-amine
SMILESCc1ccc(C)c(OCCNc2ncnc(C)c2Cl)c1C
InChIInChI=1S/C16H20ClN3O/c1-10-5-6-11(2)15(12(10)3)21-8-7-18-16-14(17)13(4)19-9-20-16/h5-6,9H,7-8H2,1-4H3,(H,18,19,20)
InChIKeyOSAJVMDFCGTJFT-UHFFFAOYSA-N
MW305.81 g/mol
LogP3.85
Rot. Bonds5

About 5-chloro-6-methyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]pyrimidin-4-amine

5-chloro-6-methyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]pyrimidin-4-amine (PubChem CID 15588038) has the molecular formula C16H20ClN3O and a molecular weight of 305.81 g/mol. Its IUPAC name is 5-chloro-6-methyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-6-methyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]pyrimidin-4-amine
PubChem CID15588038
Molecular FormulaC16H20ClN3O
Molecular Weight305.81 g/mol
Exact Mass305.13
IUPAC Name5-chloro-6-methyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]pyrimidin-4-amine
SMILESCc1ccc(C)c(OCCNc2ncnc(C)c2Cl)c1C
InChIInChI=1S/C16H20ClN3O/c1-10-5-6-11(2)15(12(10)3)21-8-7-18-16-14(17)13(4)19-9-20-16/h5-6,9H,7-8H2,1-4H3,(H,18,19,20)
InChIKeyOSAJVMDFCGTJFT-UHFFFAOYSA-N
XLogP3.85
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 53.85
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-(2,3,6-trimethylphenoxy)ethyl]pyrimidin-4-amine?
The IUPAC name of 5-chloro-6-methyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]pyrimidin-4-amine (CID 15588038) is 5-chloro-6-methyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 5-chloro-6-methyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]pyrimidin-4-amine?
The canonical SMILES for 5-chloro-6-methyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]pyrimidin-4-amine is Cc1ccc(C)c(OCCNc2ncnc(C)c2Cl)c1C.
What is the InChIKey of 5-chloro-6-methyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]pyrimidin-4-amine?
The InChIKey is OSAJVMDFCGTJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O/c1-10-5-6-11(2)15(12(10)3)21-8-7-18-16-14(17)13(4)19-9-20-16/h5-6,9H,7-8H2,1-4H3,(H,18,19,20).
What are the key properties of 5-chloro-6-methyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]pyrimidin-4-amine?
5-chloro-6-methyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]pyrimidin-4-amine has a molecular weight of 305.81 g/mol, XLogP of 3.85, 5 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-(2,3,6-trimethylphenoxy)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 15588038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).