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

C13H13N5OS — CID 114585578

IUPAC4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-2-ethyl-1H-pyrimidin-6-one
SMILESCCc1nc(Sc2nc3ccc(N)cc3[nH]2)cc(=O)[nH]1
InChIInChI=1S/C13H13N5OS/c1-2-10-17-11(19)6-12(18-10)20-13-15-8-4-3-7(14)5-9(8)16-13/h3-6H,2,14H2,1H3,(H,15,16)(H,17,18,19)
InChIKeyPLENABOCNXONEZ-UHFFFAOYSA-N
MW287.35 g/mol
LogP1.94
Rot. Bonds3

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

4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-2-ethyl-1H-pyrimidin-6-one (PubChem CID 114585578) has the molecular formula C13H13N5OS and a molecular weight of 287.35 g/mol. Its IUPAC name is 4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-2-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-2-ethyl-1H-pyrimidin-6-one
PubChem CID114585578
Molecular FormulaC13H13N5OS
Molecular Weight287.35 g/mol
Exact Mass287.08
IUPAC Name4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-2-ethyl-1H-pyrimidin-6-one
SMILESCCc1nc(Sc2nc3ccc(N)cc3[nH]2)cc(=O)[nH]1
InChIInChI=1S/C13H13N5OS/c1-2-10-17-11(19)6-12(18-10)20-13-15-8-4-3-7(14)5-9(8)16-13/h3-6H,2,14H2,1H3,(H,15,16)(H,17,18,19)
InChIKeyPLENABOCNXONEZ-UHFFFAOYSA-N
XLogP1.94
TPSA100.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 51.94
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-1,3-benzothiazol-2-yl)sulfanyl]-2-ethyl-1H-pyrimidin-6-one
CID 114585533
4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-1H-pyrimidin-6-one
CID 114585580
2-ethyl-3H-benzimidazol-5-amine
CID 3094372
4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-ethyl-1H-pyrimidin-6-one
CID 114585562
2-(6-propylpyrimidin-4-yl)sulfanyl-3H-benzimidazol-5-amine
CID 61370433
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3H-benzimidazol-5-amine
CID 61372787
2-pent-3-ynylsulfanyl-3H-benzimidazol-5-amine
CID 104808127
2-[(5-tert-butyl-2-pyridinyl)sulfanyl]-3H-benzimidazol-5-amine
CID 107875352
2-[2-(diethylamino)ethylsulfanyl]-3H-benzimidazol-5-amine
CID 61358076
2-[(5-chloro-2-pyridinyl)sulfanyl]-3H-benzimidazol-5-amine
CID 61371231
2-(3,3-dimethylbutylsulfanyl)-3H-benzimidazol-5-amine
CID 54958043
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]-2-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-2-ethyl-1H-pyrimidin-6-one (CID 114585578) is 4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-2-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-2-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-2-ethyl-1H-pyrimidin-6-one is CCc1nc(Sc2nc3ccc(N)cc3[nH]2)cc(=O)[nH]1.
What is the InChIKey of 4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-2-ethyl-1H-pyrimidin-6-one?
The InChIKey is PLENABOCNXONEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5OS/c1-2-10-17-11(19)6-12(18-10)20-13-15-8-4-3-7(14)5-9(8)16-13/h3-6H,2,14H2,1H3,(H,15,16)(H,17,18,19).
What are the key properties of 4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-2-ethyl-1H-pyrimidin-6-one?
4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-2-ethyl-1H-pyrimidin-6-one has a molecular weight of 287.35 g/mol, XLogP of 1.94, 3 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]-2-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 114585578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).