4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-1H-pyrimidin-6-one

C11H9N5OS — CID 114585580

IUPAC4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-1H-pyrimidin-6-one
SMILESNc1ccc2nc(Sc3cc(=O)[nH]cn3)[nH]c2c1
InChIInChI=1S/C11H9N5OS/c12-6-1-2-7-8(3-6)16-11(15-7)18-10-4-9(17)13-5-14-10/h1-5H,12H2,(H,15,16)(H,13,14,17)
InChIKeyJKIWHLCUEJNXRN-UHFFFAOYSA-N
MW259.29 g/mol
LogP1.38
Rot. Bonds2

About 4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-1H-pyrimidin-6-one

4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-1H-pyrimidin-6-one (PubChem CID 114585580) has the molecular formula C11H9N5OS and a molecular weight of 259.29 g/mol. Its IUPAC name is 4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-1H-pyrimidin-6-one
PubChem CID114585580
Molecular FormulaC11H9N5OS
Molecular Weight259.29 g/mol
Exact Mass259.05
IUPAC Name4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-1H-pyrimidin-6-one
SMILESNc1ccc2nc(Sc3cc(=O)[nH]cn3)[nH]c2c1
InChIInChI=1S/C11H9N5OS/c12-6-1-2-7-8(3-6)16-11(15-7)18-10-4-9(17)13-5-14-10/h1-5H,12H2,(H,15,16)(H,13,14,17)
InChIKeyJKIWHLCUEJNXRN-UHFFFAOYSA-N
XLogP1.38
TPSA100.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-2-ethyl-1H-pyrimidin-6-one
CID 114585578
2-(6-propylpyrimidin-4-yl)sulfanyl-3H-benzimidazol-5-amine
CID 61370433
2-[(5-chloro-2-pyridinyl)sulfanyl]-3H-benzimidazol-5-amine
CID 61371231
2-[(5-tert-butyl-2-pyridinyl)sulfanyl]-3H-benzimidazol-5-amine
CID 107875352
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3H-benzimidazol-5-amine
CID 61372787
2-[(3-fluoro-2-pyridinyl)sulfanyl]-3H-benzimidazol-5-amine
CID 55111390
2-(3,3,3-trifluoropropylsulfanyl)-3H-benzimidazol-5-amine
CID 64566971
2-(3,3-dimethylbutylsulfanyl)-3H-benzimidazol-5-amine
CID 54958043
(E)-4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]but-2-enoic acid
CID 112645743
2-phthalazin-1-ylsulfanyl-3H-benzimidazol-5-amine
CID 61372788
2-pent-3-ynylsulfanyl-3H-benzimidazol-5-amine
CID 104808127
2-methyl-6-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pyrimidin-4-amine
CID 80892676

Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-1H-pyrimidin-6-one (CID 114585580) is 4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-1H-pyrimidin-6-one is Nc1ccc2nc(Sc3cc(=O)[nH]cn3)[nH]c2c1.
What is the InChIKey of 4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-1H-pyrimidin-6-one?
The InChIKey is JKIWHLCUEJNXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5OS/c12-6-1-2-7-8(3-6)16-11(15-7)18-10-4-9(17)13-5-14-10/h1-5H,12H2,(H,15,16)(H,13,14,17).
What are the key properties of 4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-1H-pyrimidin-6-one?
4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-1H-pyrimidin-6-one has a molecular weight of 259.29 g/mol, XLogP of 1.38, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 114585580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).