(4-chloro-2-methylsulfanylpyrimidin-5-yl)-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone

C16H15ClFN3OS — CID 18858735

IUPAC(4-chloro-2-methylsulfanylpyrimidin-5-yl)-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESCSc1ncc(C(=O)N2c3ccc(F)cc3CCC2C)c(Cl)n1
InChIInChI=1S/C16H15ClFN3OS/c1-9-3-4-10-7-11(18)5-6-13(10)21(9)15(22)12-8-19-16(23-2)20-14(12)17/h5-9H,3-4H2,1-2H3
InChIKeyRPPJBLCQSOIRIQ-UHFFFAOYSA-N
MW351.83 g/mol
LogP3.97
Rot. Bonds2

About (4-chloro-2-methylsulfanylpyrimidin-5-yl)-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone

(4-chloro-2-methylsulfanylpyrimidin-5-yl)-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone (PubChem CID 18858735) has the molecular formula C16H15ClFN3OS and a molecular weight of 351.83 g/mol. Its IUPAC name is (4-chloro-2-methylsulfanylpyrimidin-5-yl)-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone.

Molecular Properties

Compound Name(4-chloro-2-methylsulfanylpyrimidin-5-yl)-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
PubChem CID18858735
Molecular FormulaC16H15ClFN3OS
Molecular Weight351.83 g/mol
Exact Mass351.06
IUPAC Name(4-chloro-2-methylsulfanylpyrimidin-5-yl)-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESCSc1ncc(C(=O)N2c3ccc(F)cc3CCC2C)c(Cl)n1
InChIInChI=1S/C16H15ClFN3OS/c1-9-3-4-10-7-11(18)5-6-13(10)21(9)15(22)12-8-19-16(23-2)20-14(12)17/h5-9H,3-4H2,1-2H3
InChIKeyRPPJBLCQSOIRIQ-UHFFFAOYSA-N
XLogP3.97
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methylsulfanylpyrimidin-5-yl)-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone?
The IUPAC name of (4-chloro-2-methylsulfanylpyrimidin-5-yl)-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone (CID 18858735) is (4-chloro-2-methylsulfanylpyrimidin-5-yl)-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone.
What is the SMILES notation for (4-chloro-2-methylsulfanylpyrimidin-5-yl)-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone?
The canonical SMILES for (4-chloro-2-methylsulfanylpyrimidin-5-yl)-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone is CSc1ncc(C(=O)N2c3ccc(F)cc3CCC2C)c(Cl)n1.
What is the InChIKey of (4-chloro-2-methylsulfanylpyrimidin-5-yl)-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone?
The InChIKey is RPPJBLCQSOIRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN3OS/c1-9-3-4-10-7-11(18)5-6-13(10)21(9)15(22)12-8-19-16(23-2)20-14(12)17/h5-9H,3-4H2,1-2H3.
What are the key properties of (4-chloro-2-methylsulfanylpyrimidin-5-yl)-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone?
(4-chloro-2-methylsulfanylpyrimidin-5-yl)-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone has a molecular weight of 351.83 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methylsulfanylpyrimidin-5-yl)-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone is sourced from PubChem (CID 18858735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).