2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(phenoxymethyl)-1H-pyrimidin-6-one

C19H16N4O2S — CID 136687515

IUPAC2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(phenoxymethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(COc2ccccc2)nc(SCc2nc3ccccc3[nH]2)[nH]1
InChIInChI=1S/C19H16N4O2S/c24-18-10-13(11-25-14-6-2-1-3-7-14)20-19(23-18)26-12-17-21-15-8-4-5-9-16(15)22-17/h1-10H,11-12H2,(H,21,22)(H,20,23,24)
InChIKeyPRQBENUGNUMSKI-UHFFFAOYSA-N
MW364.43 g/mol
LogP3.52
Rot. Bonds6

About 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(phenoxymethyl)-1H-pyrimidin-6-one

2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(phenoxymethyl)-1H-pyrimidin-6-one (PubChem CID 136687515) has the molecular formula C19H16N4O2S and a molecular weight of 364.43 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(phenoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(phenoxymethyl)-1H-pyrimidin-6-one
PubChem CID136687515
Molecular FormulaC19H16N4O2S
Molecular Weight364.43 g/mol
Exact Mass364.10
IUPAC Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(phenoxymethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(COc2ccccc2)nc(SCc2nc3ccccc3[nH]2)[nH]1
InChIInChI=1S/C19H16N4O2S/c24-18-10-13(11-25-14-6-2-1-3-7-14)20-19(23-18)26-12-17-21-15-8-4-5-9-16(15)22-17/h1-10H,11-12H2,(H,21,22)(H,20,23,24)
InChIKeyPRQBENUGNUMSKI-UHFFFAOYSA-N
XLogP3.52
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-phenyl-1H-pyrimidin-6-one
CID 135423688
2-[3-(4-methylphenoxy)propylsulfanyl]-4-(phenoxymethyl)-1H-pyrimidin-6-one
CID 136687452
2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]-N,N-diphenylacetamide
CID 136687474
N-benzyl-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136687382
propyl 4-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 136687493
2-benzylsulfanyl-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136684265
2-(1H-imidazol-2-ylsulfanylmethyl)-1H-benzimidazole
CID 121223242
2-[(5,6-dichloro-1H-benzimidazol-2-yl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one
CID 155807744
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135467192
N-(4-ethoxyphenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136687522
2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135413027
2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1H-benzimidazole
CID 583185

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(phenoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(phenoxymethyl)-1H-pyrimidin-6-one (CID 136687515) is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(phenoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(phenoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(phenoxymethyl)-1H-pyrimidin-6-one is O=c1cc(COc2ccccc2)nc(SCc2nc3ccccc3[nH]2)[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(phenoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is PRQBENUGNUMSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2S/c24-18-10-13(11-25-14-6-2-1-3-7-14)20-19(23-18)26-12-17-21-15-8-4-5-9-16(15)22-17/h1-10H,11-12H2,(H,21,22)(H,20,23,24).
What are the key properties of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(phenoxymethyl)-1H-pyrimidin-6-one?
2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(phenoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 364.43 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(phenoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136687515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).