6-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-2-methylsulfanylpyrimidin-4-amine

C15H18ClN3OS — CID 80874408

IUPAC6-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-2-methylsulfanylpyrimidin-4-amine
SMILESCSc1nc(N)cc(Oc2cc(C(C)C)c(Cl)cc2C)n1
InChIInChI=1S/C15H18ClN3OS/c1-8(2)10-6-12(9(3)5-11(10)16)20-14-7-13(17)18-15(19-14)21-4/h5-8H,1-4H3,(H2,17,18,19)
InChIKeyMIOGJAZQRCGIPI-UHFFFAOYSA-N
MW323.85 g/mol
LogP4.66
Rot. Bonds4

About 6-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-2-methylsulfanylpyrimidin-4-amine

6-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-2-methylsulfanylpyrimidin-4-amine (PubChem CID 80874408) has the molecular formula C15H18ClN3OS and a molecular weight of 323.85 g/mol. Its IUPAC name is 6-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-2-methylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-2-methylsulfanylpyrimidin-4-amine
PubChem CID80874408
Molecular FormulaC15H18ClN3OS
Molecular Weight323.85 g/mol
Exact Mass323.09
IUPAC Name6-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-2-methylsulfanylpyrimidin-4-amine
SMILESCSc1nc(N)cc(Oc2cc(C(C)C)c(Cl)cc2C)n1
InChIInChI=1S/C15H18ClN3OS/c1-8(2)10-6-12(9(3)5-11(10)16)20-14-7-13(17)18-15(19-14)21-4/h5-8H,1-4H3,(H2,17,18,19)
InChIKeyMIOGJAZQRCGIPI-UHFFFAOYSA-N
XLogP4.66
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-2-methylsulfanylpyrimidin-4-amine?
The IUPAC name of 6-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-2-methylsulfanylpyrimidin-4-amine (CID 80874408) is 6-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-2-methylsulfanylpyrimidin-4-amine.
What is the SMILES notation for 6-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-2-methylsulfanylpyrimidin-4-amine?
The canonical SMILES for 6-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-2-methylsulfanylpyrimidin-4-amine is CSc1nc(N)cc(Oc2cc(C(C)C)c(Cl)cc2C)n1.
What is the InChIKey of 6-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-2-methylsulfanylpyrimidin-4-amine?
The InChIKey is MIOGJAZQRCGIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3OS/c1-8(2)10-6-12(9(3)5-11(10)16)20-14-7-13(17)18-15(19-14)21-4/h5-8H,1-4H3,(H2,17,18,19).
What are the key properties of 6-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-2-methylsulfanylpyrimidin-4-amine?
6-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-2-methylsulfanylpyrimidin-4-amine has a molecular weight of 323.85 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-2-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 80874408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).