2-tert-butyl-6-(3-chloro-4-fluorophenoxy)-N-methylpyrimidin-4-amine

C15H17ClFN3O — CID 80965877

IUPAC2-tert-butyl-6-(3-chloro-4-fluorophenoxy)-N-methylpyrimidin-4-amine
SMILESCNc1cc(Oc2ccc(F)c(Cl)c2)nc(C(C)(C)C)n1
InChIInChI=1S/C15H17ClFN3O/c1-15(2,3)14-19-12(18-4)8-13(20-14)21-9-5-6-11(17)10(16)7-9/h5-8H,1-4H3,(H,18,19,20)
InChIKeyKCDBNVORTFVNKK-UHFFFAOYSA-N
MW309.77 g/mol
LogP4.40
Rot. Bonds3

About 2-tert-butyl-6-(3-chloro-4-fluorophenoxy)-N-methylpyrimidin-4-amine

2-tert-butyl-6-(3-chloro-4-fluorophenoxy)-N-methylpyrimidin-4-amine (PubChem CID 80965877) has the molecular formula C15H17ClFN3O and a molecular weight of 309.77 g/mol. Its IUPAC name is 2-tert-butyl-6-(3-chloro-4-fluorophenoxy)-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-tert-butyl-6-(3-chloro-4-fluorophenoxy)-N-methylpyrimidin-4-amine
PubChem CID80965877
Molecular FormulaC15H17ClFN3O
Molecular Weight309.77 g/mol
Exact Mass309.10
IUPAC Name2-tert-butyl-6-(3-chloro-4-fluorophenoxy)-N-methylpyrimidin-4-amine
SMILESCNc1cc(Oc2ccc(F)c(Cl)c2)nc(C(C)(C)C)n1
InChIInChI=1S/C15H17ClFN3O/c1-15(2,3)14-19-12(18-4)8-13(20-14)21-9-5-6-11(17)10(16)7-9/h5-8H,1-4H3,(H,18,19,20)
InChIKeyKCDBNVORTFVNKK-UHFFFAOYSA-N
XLogP4.40
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(3-chloro-4-fluorophenoxy)-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine
CID 106774577
6-(3-chloro-4-fluorophenoxy)-N,2-dimethylpyrimidin-4-amine
CID 80876593
2-tert-butyl-6-(3-fluorophenoxy)-N-methylpyrimidin-4-amine
CID 80965315
2-tert-butyl-6-(4-iodophenoxy)-N-methylpyrimidin-4-amine
CID 80966565
2-tert-butyl-6-(2-chloro-4-fluorophenoxy)-N-methylpyrimidin-4-amine
CID 80957916
[2-tert-butyl-6-(4-chlorophenoxy)pyrimidin-4-yl]hydrazine
CID 80968447
6-(3-chloro-4-fluorophenoxy)-N-methylpyrazin-2-amine
CID 80876210
6-(4-chloro-3-fluorophenoxy)-4-N-methylpyrimidine-2,4-diamine
CID 82717617
6-(3,5-dichlorophenoxy)-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine
CID 106774251
2-tert-butyl-4-chloro-6-(4-chlorophenoxy)pyrimidine
CID 80949039
2-tert-butyl-4-chloro-6-(3-fluoro-4-methylphenoxy)pyrimidine
CID 107169197
[6-(3-chloro-4-fluorophenoxy)-2-methylsulfanylpyrimidin-4-yl]hydrazine
CID 80921341

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(3-chloro-4-fluorophenoxy)-N-methylpyrimidin-4-amine?
The IUPAC name of 2-tert-butyl-6-(3-chloro-4-fluorophenoxy)-N-methylpyrimidin-4-amine (CID 80965877) is 2-tert-butyl-6-(3-chloro-4-fluorophenoxy)-N-methylpyrimidin-4-amine.
What is the SMILES notation for 2-tert-butyl-6-(3-chloro-4-fluorophenoxy)-N-methylpyrimidin-4-amine?
The canonical SMILES for 2-tert-butyl-6-(3-chloro-4-fluorophenoxy)-N-methylpyrimidin-4-amine is CNc1cc(Oc2ccc(F)c(Cl)c2)nc(C(C)(C)C)n1.
What is the InChIKey of 2-tert-butyl-6-(3-chloro-4-fluorophenoxy)-N-methylpyrimidin-4-amine?
The InChIKey is KCDBNVORTFVNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFN3O/c1-15(2,3)14-19-12(18-4)8-13(20-14)21-9-5-6-11(17)10(16)7-9/h5-8H,1-4H3,(H,18,19,20).
What are the key properties of 2-tert-butyl-6-(3-chloro-4-fluorophenoxy)-N-methylpyrimidin-4-amine?
2-tert-butyl-6-(3-chloro-4-fluorophenoxy)-N-methylpyrimidin-4-amine has a molecular weight of 309.77 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(3-chloro-4-fluorophenoxy)-N-methylpyrimidin-4-amine is sourced from PubChem (CID 80965877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).