4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-5-fluoro-N-methylpyrimidin-2-amine

C15H17ClFN3O — CID 80874577

IUPAC4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-5-fluoro-N-methylpyrimidin-2-amine
SMILESCNc1ncc(F)c(Oc2cc(C(C)C)c(Cl)cc2C)n1
InChIInChI=1S/C15H17ClFN3O/c1-8(2)10-6-13(9(3)5-11(10)16)21-14-12(17)7-19-15(18-4)20-14/h5-8H,1-4H3,(H,18,19,20)
InChIKeyIWXGSVLCSKEKET-UHFFFAOYSA-N
MW309.77 g/mol
LogP4.53
Rot. Bonds4

About 4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-5-fluoro-N-methylpyrimidin-2-amine

4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-5-fluoro-N-methylpyrimidin-2-amine (PubChem CID 80874577) has the molecular formula C15H17ClFN3O and a molecular weight of 309.77 g/mol. Its IUPAC name is 4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-5-fluoro-N-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-5-fluoro-N-methylpyrimidin-2-amine
PubChem CID80874577
Molecular FormulaC15H17ClFN3O
Molecular Weight309.77 g/mol
Exact Mass309.10
IUPAC Name4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-5-fluoro-N-methylpyrimidin-2-amine
SMILESCNc1ncc(F)c(Oc2cc(C(C)C)c(Cl)cc2C)n1
InChIInChI=1S/C15H17ClFN3O/c1-8(2)10-6-13(9(3)5-11(10)16)21-14-12(17)7-19-15(18-4)20-14/h5-8H,1-4H3,(H,18,19,20)
InChIKeyIWXGSVLCSKEKET-UHFFFAOYSA-N
XLogP4.53
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-5-fluoro-N-methylpyrimidin-2-amine?
The IUPAC name of 4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-5-fluoro-N-methylpyrimidin-2-amine (CID 80874577) is 4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-5-fluoro-N-methylpyrimidin-2-amine.
What is the SMILES notation for 4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-5-fluoro-N-methylpyrimidin-2-amine?
The canonical SMILES for 4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-5-fluoro-N-methylpyrimidin-2-amine is CNc1ncc(F)c(Oc2cc(C(C)C)c(Cl)cc2C)n1.
What is the InChIKey of 4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-5-fluoro-N-methylpyrimidin-2-amine?
The InChIKey is IWXGSVLCSKEKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFN3O/c1-8(2)10-6-13(9(3)5-11(10)16)21-14-12(17)7-19-15(18-4)20-14/h5-8H,1-4H3,(H,18,19,20).
What are the key properties of 4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-5-fluoro-N-methylpyrimidin-2-amine?
4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-5-fluoro-N-methylpyrimidin-2-amine has a molecular weight of 309.77 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-5-fluoro-N-methylpyrimidin-2-amine is sourced from PubChem (CID 80874577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).