1-[4-[(6-methyl-2-methylsulfanyl-5-prop-2-enylpyrimidin-4-yl)amino]phenyl]ethanone

C17H19N3OS — CID 789775

IUPAC1-[4-[(6-methyl-2-methylsulfanyl-5-prop-2-enylpyrimidin-4-yl)amino]phenyl]ethanone
SMILESC=CCc1c(C)nc(SC)nc1Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C17H19N3OS/c1-5-6-15-11(2)18-17(22-4)20-16(15)19-14-9-7-13(8-10-14)12(3)21/h5,7-10H,1,6H2,2-4H3,(H,18,19,20)
InChIKeyRLOYZRXJORMUGM-UHFFFAOYSA-N
MW313.43 g/mol
LogP4.18
Rot. Bonds6

About 1-[4-[(6-methyl-2-methylsulfanyl-5-prop-2-enylpyrimidin-4-yl)amino]phenyl]ethanone

1-[4-[(6-methyl-2-methylsulfanyl-5-prop-2-enylpyrimidin-4-yl)amino]phenyl]ethanone (PubChem CID 789775) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is 1-[4-[(6-methyl-2-methylsulfanyl-5-prop-2-enylpyrimidin-4-yl)amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(6-methyl-2-methylsulfanyl-5-prop-2-enylpyrimidin-4-yl)amino]phenyl]ethanone
PubChem CID789775
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name1-[4-[(6-methyl-2-methylsulfanyl-5-prop-2-enylpyrimidin-4-yl)amino]phenyl]ethanone
SMILESC=CCc1c(C)nc(SC)nc1Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C17H19N3OS/c1-5-6-15-11(2)18-17(22-4)20-16(15)19-14-9-7-13(8-10-14)12(3)21/h5,7-10H,1,6H2,2-4H3,(H,18,19,20)
InChIKeyRLOYZRXJORMUGM-UHFFFAOYSA-N
XLogP4.18
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 54.18
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 1-[4-[(6-methyl-2-methylsulfanyl-5-prop-2-enylpyrimidin-4-yl)amino]phenyl]ethanone?
The IUPAC name of 1-[4-[(6-methyl-2-methylsulfanyl-5-prop-2-enylpyrimidin-4-yl)amino]phenyl]ethanone (CID 789775) is 1-[4-[(6-methyl-2-methylsulfanyl-5-prop-2-enylpyrimidin-4-yl)amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(6-methyl-2-methylsulfanyl-5-prop-2-enylpyrimidin-4-yl)amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[(6-methyl-2-methylsulfanyl-5-prop-2-enylpyrimidin-4-yl)amino]phenyl]ethanone is C=CCc1c(C)nc(SC)nc1Nc1ccc(C(C)=O)cc1.
What is the InChIKey of 1-[4-[(6-methyl-2-methylsulfanyl-5-prop-2-enylpyrimidin-4-yl)amino]phenyl]ethanone?
The InChIKey is RLOYZRXJORMUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS/c1-5-6-15-11(2)18-17(22-4)20-16(15)19-14-9-7-13(8-10-14)12(3)21/h5,7-10H,1,6H2,2-4H3,(H,18,19,20).
What are the key properties of 1-[4-[(6-methyl-2-methylsulfanyl-5-prop-2-enylpyrimidin-4-yl)amino]phenyl]ethanone?
1-[4-[(6-methyl-2-methylsulfanyl-5-prop-2-enylpyrimidin-4-yl)amino]phenyl]ethanone has a molecular weight of 313.43 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(6-methyl-2-methylsulfanyl-5-prop-2-enylpyrimidin-4-yl)amino]phenyl]ethanone is sourced from PubChem (CID 789775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).