5-iodo-4-(4,5,6,7-tetrahydrobenzimidazol-1-yl)-1H-pyrimidin-6-one

C11H11IN4O — CID 136984765

IUPAC5-iodo-4-(4,5,6,7-tetrahydrobenzimidazol-1-yl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(-n2cnc3c2CCCC3)c1I
InChIInChI=1S/C11H11IN4O/c12-9-10(13-5-14-11(9)17)16-6-15-7-3-1-2-4-8(7)16/h5-6H,1-4H2,(H,13,14,17)
InChIKeyBRAVMROVVHIJJF-UHFFFAOYSA-N
MW342.14 g/mol
LogP1.44
Rot. Bonds1

About 5-iodo-4-(4,5,6,7-tetrahydrobenzimidazol-1-yl)-1H-pyrimidin-6-one

5-iodo-4-(4,5,6,7-tetrahydrobenzimidazol-1-yl)-1H-pyrimidin-6-one (PubChem CID 136984765) has the molecular formula C11H11IN4O and a molecular weight of 342.14 g/mol. Its IUPAC name is 5-iodo-4-(4,5,6,7-tetrahydrobenzimidazol-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-(4,5,6,7-tetrahydrobenzimidazol-1-yl)-1H-pyrimidin-6-one
PubChem CID136984765
Molecular FormulaC11H11IN4O
Molecular Weight342.14 g/mol
Exact Mass342.00
IUPAC Name5-iodo-4-(4,5,6,7-tetrahydrobenzimidazol-1-yl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(-n2cnc3c2CCCC3)c1I
InChIInChI=1S/C11H11IN4O/c12-9-10(13-5-14-11(9)17)16-6-15-7-3-1-2-4-8(7)16/h5-6H,1-4H2,(H,13,14,17)
InChIKeyBRAVMROVVHIJJF-UHFFFAOYSA-N
XLogP1.44
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.14
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-4-piperazin-1-yl-1H-pyrimidin-6-one
CID 136957743
5-iodo-4-(1-oxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one
CID 136994013
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 137010515
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136971343
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136971525
4-(4-cyclopentylpiperazin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136954302
4-bromo-5-iodo-1H-pyrimidin-6-one
CID 136757882
4-(3,3-dimethylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136957881
4-(3-amino-5-bromo-1,2,4-triazol-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136827942
4-[2-(aminomethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136977760
1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carbaldehyde
CID 137008213
5-iodo-4-(3-propan-2-ylpyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136958087

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-(4,5,6,7-tetrahydrobenzimidazol-1-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-(4,5,6,7-tetrahydrobenzimidazol-1-yl)-1H-pyrimidin-6-one (CID 136984765) is 5-iodo-4-(4,5,6,7-tetrahydrobenzimidazol-1-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-(4,5,6,7-tetrahydrobenzimidazol-1-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-(4,5,6,7-tetrahydrobenzimidazol-1-yl)-1H-pyrimidin-6-one is O=c1[nH]cnc(-n2cnc3c2CCCC3)c1I.
What is the InChIKey of 5-iodo-4-(4,5,6,7-tetrahydrobenzimidazol-1-yl)-1H-pyrimidin-6-one?
The InChIKey is BRAVMROVVHIJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IN4O/c12-9-10(13-5-14-11(9)17)16-6-15-7-3-1-2-4-8(7)16/h5-6H,1-4H2,(H,13,14,17).
What are the key properties of 5-iodo-4-(4,5,6,7-tetrahydrobenzimidazol-1-yl)-1H-pyrimidin-6-one?
5-iodo-4-(4,5,6,7-tetrahydrobenzimidazol-1-yl)-1H-pyrimidin-6-one has a molecular weight of 342.14 g/mol, XLogP of 1.44, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(4,5,6,7-tetrahydrobenzimidazol-1-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136984765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).