N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-methylsulfanylpyrimidin-2-amine

C16H18ClN3OS — CID 15956125

IUPACN-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-methylsulfanylpyrimidin-2-amine
SMILESCSc1ccnc(Nc2ccc(Cl)c(OCC=C(C)C)c2)n1
InChIInChI=1S/C16H18ClN3OS/c1-11(2)7-9-21-14-10-12(4-5-13(14)17)19-16-18-8-6-15(20-16)22-3/h4-8,10H,9H2,1-3H3,(H,18,19,20)
InChIKeyOUYLXGXALMVIFN-UHFFFAOYSA-N
MW335.86 g/mol
LogP4.94
Rot. Bonds6

About N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-methylsulfanylpyrimidin-2-amine

N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-methylsulfanylpyrimidin-2-amine (PubChem CID 15956125) has the molecular formula C16H18ClN3OS and a molecular weight of 335.86 g/mol. Its IUPAC name is N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-methylsulfanylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-methylsulfanylpyrimidin-2-amine
PubChem CID15956125
Molecular FormulaC16H18ClN3OS
Molecular Weight335.86 g/mol
Exact Mass335.09
IUPAC NameN-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-methylsulfanylpyrimidin-2-amine
SMILESCSc1ccnc(Nc2ccc(Cl)c(OCC=C(C)C)c2)n1
InChIInChI=1S/C16H18ClN3OS/c1-11(2)7-9-21-14-10-12(4-5-13(14)17)19-16-18-8-6-15(20-16)22-3/h4-8,10H,9H2,1-3H3,(H,18,19,20)
InChIKeyOUYLXGXALMVIFN-UHFFFAOYSA-N
XLogP4.94
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.86
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-methylsulfanylpyrimidin-2-amine?
The IUPAC name of N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-methylsulfanylpyrimidin-2-amine (CID 15956125) is N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-methylsulfanylpyrimidin-2-amine.
What is the SMILES notation for N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-methylsulfanylpyrimidin-2-amine?
The canonical SMILES for N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-methylsulfanylpyrimidin-2-amine is CSc1ccnc(Nc2ccc(Cl)c(OCC=C(C)C)c2)n1.
What is the InChIKey of N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-methylsulfanylpyrimidin-2-amine?
The InChIKey is OUYLXGXALMVIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3OS/c1-11(2)7-9-21-14-10-12(4-5-13(14)17)19-16-18-8-6-15(20-16)22-3/h4-8,10H,9H2,1-3H3,(H,18,19,20).
What are the key properties of N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-methylsulfanylpyrimidin-2-amine?
N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-methylsulfanylpyrimidin-2-amine has a molecular weight of 335.86 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-methylsulfanylpyrimidin-2-amine is sourced from PubChem (CID 15956125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).