2-[(3-bromo-5-chloro-2-pyridinyl)sulfanyl]-4-propyl-1H-pyrimidin-6-one

C12H11BrClN3OS — CID 136995221

IUPAC2-[(3-bromo-5-chloro-2-pyridinyl)sulfanyl]-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(Sc2ncc(Cl)cc2Br)n1
InChIInChI=1S/C12H11BrClN3OS/c1-2-3-8-5-10(18)17-12(16-8)19-11-9(13)4-7(14)6-15-11/h4-6H,2-3H2,1H3,(H,16,17,18)
InChIKeyYWIOLIUOOZUPSM-UHFFFAOYSA-N
MW360.66 g/mol
LogP3.68
Rot. Bonds4

About 2-[(3-bromo-5-chloro-2-pyridinyl)sulfanyl]-4-propyl-1H-pyrimidin-6-one

2-[(3-bromo-5-chloro-2-pyridinyl)sulfanyl]-4-propyl-1H-pyrimidin-6-one (PubChem CID 136995221) has the molecular formula C12H11BrClN3OS and a molecular weight of 360.66 g/mol. Its IUPAC name is 2-[(3-bromo-5-chloro-2-pyridinyl)sulfanyl]-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3-bromo-5-chloro-2-pyridinyl)sulfanyl]-4-propyl-1H-pyrimidin-6-one
PubChem CID136995221
Molecular FormulaC12H11BrClN3OS
Molecular Weight360.66 g/mol
Exact Mass358.95
IUPAC Name2-[(3-bromo-5-chloro-2-pyridinyl)sulfanyl]-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(Sc2ncc(Cl)cc2Br)n1
InChIInChI=1S/C12H11BrClN3OS/c1-2-3-8-5-10(18)17-12(16-8)19-11-9(13)4-7(14)6-15-11/h4-6H,2-3H2,1H3,(H,16,17,18)
InChIKeyYWIOLIUOOZUPSM-UHFFFAOYSA-N
XLogP3.68
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.66
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-propyl-2-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-pyrimidin-6-one
CID 136822019
4-propyl-2-pyrimidin-2-ylsulfanyl-1H-pyrimidin-6-one
CID 136680347
3-chloro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid
CID 136739901
5-chloro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid
CID 137013138
2-[[3-(ethylaminomethyl)-2-pyridinyl]sulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 136835807
3-fluoro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid
CID 136886229
2-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 136747745
2-[2-(aminomethyl)-6-chlorophenyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 136730594
2-[[3-(2-aminopropyl)-2-pyridinyl]sulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 136794755
2-[2-chloro-6-(hydroxymethyl)phenyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 136827979
3-bromo-5-chloro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine
CID 114837975
2-[2-(2-bromophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135910525

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-chloro-2-pyridinyl)sulfanyl]-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3-bromo-5-chloro-2-pyridinyl)sulfanyl]-4-propyl-1H-pyrimidin-6-one (CID 136995221) is 2-[(3-bromo-5-chloro-2-pyridinyl)sulfanyl]-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3-bromo-5-chloro-2-pyridinyl)sulfanyl]-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3-bromo-5-chloro-2-pyridinyl)sulfanyl]-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(Sc2ncc(Cl)cc2Br)n1.
What is the InChIKey of 2-[(3-bromo-5-chloro-2-pyridinyl)sulfanyl]-4-propyl-1H-pyrimidin-6-one?
The InChIKey is YWIOLIUOOZUPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClN3OS/c1-2-3-8-5-10(18)17-12(16-8)19-11-9(13)4-7(14)6-15-11/h4-6H,2-3H2,1H3,(H,16,17,18).
What are the key properties of 2-[(3-bromo-5-chloro-2-pyridinyl)sulfanyl]-4-propyl-1H-pyrimidin-6-one?
2-[(3-bromo-5-chloro-2-pyridinyl)sulfanyl]-4-propyl-1H-pyrimidin-6-one has a molecular weight of 360.66 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-chloro-2-pyridinyl)sulfanyl]-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136995221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).