7-bromo-2-[(2-hydroxyphenyl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

C15H11BrN2O2S — CID 62000512

IUPAC7-bromo-2-[(2-hydroxyphenyl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CSc2ccccc2O)nc2ccc(Br)cn12
InChIInChI=1S/C15H11BrN2O2S/c16-10-5-6-14-17-11(7-15(20)18(14)8-10)9-21-13-4-2-1-3-12(13)19/h1-8,19H,9H2
InChIKeyKFBKCCDWFOPUAJ-UHFFFAOYSA-N
MW363.24 g/mol
LogP3.45
Rot. Bonds3

About 7-bromo-2-[(2-hydroxyphenyl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

7-bromo-2-[(2-hydroxyphenyl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 62000512) has the molecular formula C15H11BrN2O2S and a molecular weight of 363.24 g/mol. Its IUPAC name is 7-bromo-2-[(2-hydroxyphenyl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7-bromo-2-[(2-hydroxyphenyl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID62000512
Molecular FormulaC15H11BrN2O2S
Molecular Weight363.24 g/mol
Exact Mass361.97
IUPAC Name7-bromo-2-[(2-hydroxyphenyl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CSc2ccccc2O)nc2ccc(Br)cn12
InChIInChI=1S/C15H11BrN2O2S/c16-10-5-6-14-17-11(7-15(20)18(14)8-10)9-21-13-4-2-1-3-12(13)19/h1-8,19H,9H2
InChIKeyKFBKCCDWFOPUAJ-UHFFFAOYSA-N
XLogP3.45
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-bromo-2-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one
CID 16769119
(2R)-2-amino-3-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]propanoic acid
CID 61141513
7-bromo-2-hydroxypyrido[1,2-a]pyrimidin-4-one
CID 135517940
7-bromo-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)pyrido[1,2-a]pyrimidin-4-one
CID 9454268
2-[(2-aminophenyl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 43248886
2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]benzoic acid
CID 42917021
2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one
CID 45105163
2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 42919097
2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-propylquinazolin-4-one
CID 16535593
7-bromo-2-[[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 16526344
7-bromo-2-[[(S)-(2-methylphenyl)methylsulfinyl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 92863398
5-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-propan-2-yl-3H-imidazo[1,2-c]quinazolin-2-one
CID 163337189

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[(2-hydroxyphenyl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7-bromo-2-[(2-hydroxyphenyl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (CID 62000512) is 7-bromo-2-[(2-hydroxyphenyl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 7-bromo-2-[(2-hydroxyphenyl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7-bromo-2-[(2-hydroxyphenyl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is O=c1cc(CSc2ccccc2O)nc2ccc(Br)cn12.
What is the InChIKey of 7-bromo-2-[(2-hydroxyphenyl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is KFBKCCDWFOPUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O2S/c16-10-5-6-14-17-11(7-15(20)18(14)8-10)9-21-13-4-2-1-3-12(13)19/h1-8,19H,9H2.
What are the key properties of 7-bromo-2-[(2-hydroxyphenyl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
7-bromo-2-[(2-hydroxyphenyl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 363.24 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-[(2-hydroxyphenyl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 62000512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).