5-[(5-chloro-4-methyl-2-propan-2-ylphenyl)methyl]-2-methylsulfanylpyrimidin-4-amine

C16H20ClN3S — CID 58207843

IUPAC5-[(5-chloro-4-methyl-2-propan-2-ylphenyl)methyl]-2-methylsulfanylpyrimidin-4-amine
SMILESCSc1ncc(Cc2cc(Cl)c(C)cc2C(C)C)c(N)n1
InChIInChI=1S/C16H20ClN3S/c1-9(2)13-5-10(3)14(17)7-11(13)6-12-8-19-16(21-4)20-15(12)18/h5,7-9H,6H2,1-4H3,(H2,18,19,20)
InChIKeyPLKNCNLROGLALG-UHFFFAOYSA-N
MW321.88 g/mol
LogP4.46
Rot. Bonds4

About 5-[(5-chloro-4-methyl-2-propan-2-ylphenyl)methyl]-2-methylsulfanylpyrimidin-4-amine

5-[(5-chloro-4-methyl-2-propan-2-ylphenyl)methyl]-2-methylsulfanylpyrimidin-4-amine (PubChem CID 58207843) has the molecular formula C16H20ClN3S and a molecular weight of 321.88 g/mol. Its IUPAC name is 5-[(5-chloro-4-methyl-2-propan-2-ylphenyl)methyl]-2-methylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name5-[(5-chloro-4-methyl-2-propan-2-ylphenyl)methyl]-2-methylsulfanylpyrimidin-4-amine
PubChem CID58207843
Molecular FormulaC16H20ClN3S
Molecular Weight321.88 g/mol
Exact Mass321.11
IUPAC Name5-[(5-chloro-4-methyl-2-propan-2-ylphenyl)methyl]-2-methylsulfanylpyrimidin-4-amine
SMILESCSc1ncc(Cc2cc(Cl)c(C)cc2C(C)C)c(N)n1
InChIInChI=1S/C16H20ClN3S/c1-9(2)13-5-10(3)14(17)7-11(13)6-12-8-19-16(21-4)20-15(12)18/h5,7-9H,6H2,1-4H3,(H2,18,19,20)
InChIKeyPLKNCNLROGLALG-UHFFFAOYSA-N
XLogP4.46
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.88
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-4-methyl-2-propan-2-ylphenyl)methyl]-2-methylsulfanylpyrimidin-4-amine?
The IUPAC name of 5-[(5-chloro-4-methyl-2-propan-2-ylphenyl)methyl]-2-methylsulfanylpyrimidin-4-amine (CID 58207843) is 5-[(5-chloro-4-methyl-2-propan-2-ylphenyl)methyl]-2-methylsulfanylpyrimidin-4-amine.
What is the SMILES notation for 5-[(5-chloro-4-methyl-2-propan-2-ylphenyl)methyl]-2-methylsulfanylpyrimidin-4-amine?
The canonical SMILES for 5-[(5-chloro-4-methyl-2-propan-2-ylphenyl)methyl]-2-methylsulfanylpyrimidin-4-amine is CSc1ncc(Cc2cc(Cl)c(C)cc2C(C)C)c(N)n1.
What is the InChIKey of 5-[(5-chloro-4-methyl-2-propan-2-ylphenyl)methyl]-2-methylsulfanylpyrimidin-4-amine?
The InChIKey is PLKNCNLROGLALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3S/c1-9(2)13-5-10(3)14(17)7-11(13)6-12-8-19-16(21-4)20-15(12)18/h5,7-9H,6H2,1-4H3,(H2,18,19,20).
What are the key properties of 5-[(5-chloro-4-methyl-2-propan-2-ylphenyl)methyl]-2-methylsulfanylpyrimidin-4-amine?
5-[(5-chloro-4-methyl-2-propan-2-ylphenyl)methyl]-2-methylsulfanylpyrimidin-4-amine has a molecular weight of 321.88 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-4-methyl-2-propan-2-ylphenyl)methyl]-2-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 58207843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).