2-[(5,6-dichloro-1H-benzimidazol-2-yl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one

C18H12Cl2N4OS — CID 155807744

IUPAC2-[(5,6-dichloro-1H-benzimidazol-2-yl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one
SMILESO=c1cc(-c2ccccc2)nc(SCc2nc3cc(Cl)c(Cl)cc3[nH]2)[nH]1
InChIInChI=1S/C18H12Cl2N4OS/c19-11-6-14-15(7-12(11)20)22-16(21-14)9-26-18-23-13(8-17(25)24-18)10-4-2-1-3-5-10/h1-8H,9H2,(H,21,22)(H,23,24,25)
InChIKeyRKPGEVVXLMHZPT-UHFFFAOYSA-N
MW403.29 g/mol
LogP4.91
Rot. Bonds4

About 2-[(5,6-dichloro-1H-benzimidazol-2-yl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one

2-[(5,6-dichloro-1H-benzimidazol-2-yl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one (PubChem CID 155807744) has the molecular formula C18H12Cl2N4OS and a molecular weight of 403.29 g/mol. Its IUPAC name is 2-[(5,6-dichloro-1H-benzimidazol-2-yl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(5,6-dichloro-1H-benzimidazol-2-yl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one
PubChem CID155807744
Molecular FormulaC18H12Cl2N4OS
Molecular Weight403.29 g/mol
Exact Mass402.01
IUPAC Name2-[(5,6-dichloro-1H-benzimidazol-2-yl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one
SMILESO=c1cc(-c2ccccc2)nc(SCc2nc3cc(Cl)c(Cl)cc3[nH]2)[nH]1
InChIInChI=1S/C18H12Cl2N4OS/c19-11-6-14-15(7-12(11)20)22-16(21-14)9-26-18-23-13(8-17(25)24-18)10-4-2-1-3-5-10/h1-8H,9H2,(H,21,22)(H,23,24,25)
InChIKeyRKPGEVVXLMHZPT-UHFFFAOYSA-N
XLogP4.91
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.29
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dichloro-1H-benzimidazol-2-yl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(5,6-dichloro-1H-benzimidazol-2-yl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one (CID 155807744) is 2-[(5,6-dichloro-1H-benzimidazol-2-yl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(5,6-dichloro-1H-benzimidazol-2-yl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(5,6-dichloro-1H-benzimidazol-2-yl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one is O=c1cc(-c2ccccc2)nc(SCc2nc3cc(Cl)c(Cl)cc3[nH]2)[nH]1.
What is the InChIKey of 2-[(5,6-dichloro-1H-benzimidazol-2-yl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one?
The InChIKey is RKPGEVVXLMHZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N4OS/c19-11-6-14-15(7-12(11)20)22-16(21-14)9-26-18-23-13(8-17(25)24-18)10-4-2-1-3-5-10/h1-8H,9H2,(H,21,22)(H,23,24,25).
What are the key properties of 2-[(5,6-dichloro-1H-benzimidazol-2-yl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one?
2-[(5,6-dichloro-1H-benzimidazol-2-yl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one has a molecular weight of 403.29 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dichloro-1H-benzimidazol-2-yl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one is sourced from PubChem (CID 155807744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).