7-bromo-2-[[(S)-(2-methylphenyl)methylsulfinyl]methyl]pyrido[1,2-a]pyrimidin-4-one

C17H15BrN2O2S — CID 92863398

IUPAC7-bromo-2-[[(S)-(2-methylphenyl)methylsulfinyl]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccccc1C[S@](=O)Cc1cc(=O)n2cc(Br)ccc2n1
InChIInChI=1S/C17H15BrN2O2S/c1-12-4-2-3-5-13(12)10-23(22)11-15-8-17(21)20-9-14(18)6-7-16(20)19-15/h2-9H,10-11H2,1H3/t23-/m0/s1
InChIKeyOQHLHJUTHLCDRM-QHCPKHFHSA-N
MW391.29 g/mol
LogP3.21
Rot. Bonds4

About 7-bromo-2-[[(S)-(2-methylphenyl)methylsulfinyl]methyl]pyrido[1,2-a]pyrimidin-4-one

7-bromo-2-[[(S)-(2-methylphenyl)methylsulfinyl]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 92863398) has the molecular formula C17H15BrN2O2S and a molecular weight of 391.29 g/mol. Its IUPAC name is 7-bromo-2-[[(S)-(2-methylphenyl)methylsulfinyl]methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7-bromo-2-[[(S)-(2-methylphenyl)methylsulfinyl]methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID92863398
Molecular FormulaC17H15BrN2O2S
Molecular Weight391.29 g/mol
Exact Mass390.00
IUPAC Name7-bromo-2-[[(S)-(2-methylphenyl)methylsulfinyl]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccccc1C[S@](=O)Cc1cc(=O)n2cc(Br)ccc2n1
InChIInChI=1S/C17H15BrN2O2S/c1-12-4-2-3-5-13(12)10-23(22)11-15-8-17(21)20-9-14(18)6-7-16(20)19-15/h2-9H,10-11H2,1H3/t23-/m0/s1
InChIKeyOQHLHJUTHLCDRM-QHCPKHFHSA-N
XLogP3.21
TPSA51.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.29
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[[(S)-(2-methylphenyl)methylsulfinyl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7-bromo-2-[[(S)-(2-methylphenyl)methylsulfinyl]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 92863398) is 7-bromo-2-[[(S)-(2-methylphenyl)methylsulfinyl]methyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 7-bromo-2-[[(S)-(2-methylphenyl)methylsulfinyl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7-bromo-2-[[(S)-(2-methylphenyl)methylsulfinyl]methyl]pyrido[1,2-a]pyrimidin-4-one is Cc1ccccc1C[S@](=O)Cc1cc(=O)n2cc(Br)ccc2n1.
What is the InChIKey of 7-bromo-2-[[(S)-(2-methylphenyl)methylsulfinyl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is OQHLHJUTHLCDRM-QHCPKHFHSA-N. The full InChI is InChI=1S/C17H15BrN2O2S/c1-12-4-2-3-5-13(12)10-23(22)11-15-8-17(21)20-9-14(18)6-7-16(20)19-15/h2-9H,10-11H2,1H3/t23-/m0/s1.
What are the key properties of 7-bromo-2-[[(S)-(2-methylphenyl)methylsulfinyl]methyl]pyrido[1,2-a]pyrimidin-4-one?
7-bromo-2-[[(S)-(2-methylphenyl)methylsulfinyl]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 391.29 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-[[(S)-(2-methylphenyl)methylsulfinyl]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 92863398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).