bis(2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one);hydrochloride

C22H19Cl5N6O2S2 — CID 158638002

IUPACbis(2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one);hydrochloride
SMILESCc1cc(=O)[nH]c(SCc2c(Cl)cncc2Cl)n1.Cc1cc(=O)[nH]c(SCc2c(Cl)cncc2Cl)n1.Cl
InChIInChI=1S/2C11H9Cl2N3OS.ClH/c2*1-6-2-10(17)16-11(15-6)18-5-7-8(12)3-14-4-9(7)13;/h2*2-4H,5H2,1H3,(H,15,16,17);1H
InChIKeyAMIMGPRFHHFFSX-UHFFFAOYSA-N
MW640.83 g/mol
LogP6.57
Rot. Bonds6

About bis(2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one);hydrochloride

bis(2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one);hydrochloride (PubChem CID 158638002) has the molecular formula C22H19Cl5N6O2S2 and a molecular weight of 640.83 g/mol. Its IUPAC name is bis(2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one);hydrochloride.

Molecular Properties

Compound Namebis(2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one);hydrochloride
PubChem CID158638002
Molecular FormulaC22H19Cl5N6O2S2
Molecular Weight640.83 g/mol
Exact Mass637.95
IUPAC Namebis(2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one);hydrochloride
SMILESCc1cc(=O)[nH]c(SCc2c(Cl)cncc2Cl)n1.Cc1cc(=O)[nH]c(SCc2c(Cl)cncc2Cl)n1.Cl
InChIInChI=1S/2C11H9Cl2N3OS.ClH/c2*1-6-2-10(17)16-11(15-6)18-5-7-8(12)3-14-4-9(7)13;/h2*2-4H,5H2,1H3,(H,15,16,17);1H
InChIKeyAMIMGPRFHHFFSX-UHFFFAOYSA-N
XLogP6.57
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.83
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-{1-[(3,5-Dichloro-4-pyridinyl)methyl]-3-piperidinyl}-2-methyl-4-pyrimidinol
CID 136100532
2-{[(3,5-Dichloropyridin-4-yl)methyl]sulfanyl}-6-(trifluoromethyl)pyrimidin-4-ol
CID 136013513
2-{[(3-Chloropyridin-4-yl)methyl]sulfanyl}-6-(trifluoromethyl)pyrimidin-4-ol
CID 136078721
2-{[(3-Chloro-5-ethylpyridin-4-yl)methyl]sulfanyl}-6-(trifluoromethyl)pyrimidin-4-ol
CID 136146494
2-[(3,5-dichloropyridin-4-yl)methylsulfinyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136146526
2-[(3-chloro-5-methylpyridin-4-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136396565
2-[(3,5-dichloro-2-fluoro-4-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
CID 136474229
2-[(3,5-dichloropyridin-4-yl)-difluoromethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136474231
2-[(3,5-dichloropyridin-4-yl)-difluoromethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 136474232
2-[(3,5-dichloro-2-fluoropyridin-4-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136474233
2-[(2,3,5-trichloropyridin-4-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136474234
2-[[3-chloro-5-(trifluoromethyl)pyridin-4-yl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
CID 136474236

Frequently Asked Questions

What is the IUPAC name of bis(2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one);hydrochloride?
The IUPAC name of bis(2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one);hydrochloride (CID 158638002) is bis(2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one);hydrochloride.
What is the SMILES notation for bis(2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one);hydrochloride?
The canonical SMILES for bis(2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one);hydrochloride is Cc1cc(=O)[nH]c(SCc2c(Cl)cncc2Cl)n1.Cc1cc(=O)[nH]c(SCc2c(Cl)cncc2Cl)n1.Cl.
What is the InChIKey of bis(2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one);hydrochloride?
The InChIKey is AMIMGPRFHHFFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H9Cl2N3OS.ClH/c2*1-6-2-10(17)16-11(15-6)18-5-7-8(12)3-14-4-9(7)13;/h2*2-4H,5H2,1H3,(H,15,16,17);1H.
What are the key properties of bis(2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one);hydrochloride?
bis(2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one);hydrochloride has a molecular weight of 640.83 g/mol, XLogP of 6.57, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one);hydrochloride is sourced from PubChem (CID 158638002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).