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

C12H10Cl3N3OS — CID 136822019

IUPAC4-propyl-2-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(Sc2nc(Cl)c(Cl)cc2Cl)n1
InChIInChI=1S/C12H10Cl3N3OS/c1-2-3-6-4-9(19)17-12(16-6)20-11-8(14)5-7(13)10(15)18-11/h4-5H,2-3H2,1H3,(H,16,17,19)
InChIKeyYQSRJQICVQVXEP-UHFFFAOYSA-N
MW350.66 g/mol
LogP4.23
Rot. Bonds4

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

4-propyl-2-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-pyrimidin-6-one (PubChem CID 136822019) has the molecular formula C12H10Cl3N3OS and a molecular weight of 350.66 g/mol. Its IUPAC name is 4-propyl-2-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-propyl-2-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-pyrimidin-6-one
PubChem CID136822019
Molecular FormulaC12H10Cl3N3OS
Molecular Weight350.66 g/mol
Exact Mass348.96
IUPAC Name4-propyl-2-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(Sc2nc(Cl)c(Cl)cc2Cl)n1
InChIInChI=1S/C12H10Cl3N3OS/c1-2-3-6-4-9(19)17-12(16-6)20-11-8(14)5-7(13)10(15)18-11/h4-5H,2-3H2,1H3,(H,16,17,19)
InChIKeyYQSRJQICVQVXEP-UHFFFAOYSA-N
XLogP4.23
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.66
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[(3-bromo-5-chloro-2-pyridinyl)sulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 136995221
4-propyl-2-pyrimidin-2-ylsulfanyl-1H-pyrimidin-6-one
CID 136680347
2-[2-(aminomethyl)-6-chlorophenyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 136730594
3-chloro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid
CID 136739901
2-[2-chloro-6-(hydroxymethyl)phenyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 136827979
5-chloro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid
CID 137013138
2-[(1R)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135940499
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-[[3-(2-aminopropyl)-2-pyridinyl]sulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 136794755
2-(3-hydroxypropylsulfanyl)-4-propyl-1H-pyrimidin-6-one
CID 135893852

Frequently Asked Questions

What is the IUPAC name of 4-propyl-2-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-propyl-2-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-pyrimidin-6-one (CID 136822019) is 4-propyl-2-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-propyl-2-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-propyl-2-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(Sc2nc(Cl)c(Cl)cc2Cl)n1.
What is the InChIKey of 4-propyl-2-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-pyrimidin-6-one?
The InChIKey is YQSRJQICVQVXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl3N3OS/c1-2-3-6-4-9(19)17-12(16-6)20-11-8(14)5-7(13)10(15)18-11/h4-5H,2-3H2,1H3,(H,16,17,19).
What are the key properties of 4-propyl-2-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-pyrimidin-6-one?
4-propyl-2-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-pyrimidin-6-one has a molecular weight of 350.66 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-2-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136822019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).