3-[3-(5-iodo-6-oxopyrimidin-1-yl)propyl]-1H-benzimidazol-2-one

C14H13IN4O2 — CID 66310567

IUPAC3-[3-(5-iodo-6-oxopyrimidin-1-yl)propyl]-1H-benzimidazol-2-one
SMILESO=c1c(I)cncn1CCCn1c(=O)[nH]c2ccccc21
InChIInChI=1S/C14H13IN4O2/c15-10-8-16-9-18(13(10)20)6-3-7-19-12-5-2-1-4-11(12)17-14(19)21/h1-2,4-5,8-9H,3,6-7H2,(H,17,21)
InChIKeyXPPITBBMLXJJTC-UHFFFAOYSA-N
MW396.19 g/mol
LogP1.58
Rot. Bonds4

About 3-[3-(5-iodo-6-oxopyrimidin-1-yl)propyl]-1H-benzimidazol-2-one

3-[3-(5-iodo-6-oxopyrimidin-1-yl)propyl]-1H-benzimidazol-2-one (PubChem CID 66310567) has the molecular formula C14H13IN4O2 and a molecular weight of 396.19 g/mol. Its IUPAC name is 3-[3-(5-iodo-6-oxopyrimidin-1-yl)propyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[3-(5-iodo-6-oxopyrimidin-1-yl)propyl]-1H-benzimidazol-2-one
PubChem CID66310567
Molecular FormulaC14H13IN4O2
Molecular Weight396.19 g/mol
Exact Mass396.01
IUPAC Name3-[3-(5-iodo-6-oxopyrimidin-1-yl)propyl]-1H-benzimidazol-2-one
SMILESO=c1c(I)cncn1CCCn1c(=O)[nH]c2ccccc21
InChIInChI=1S/C14H13IN4O2/c15-10-8-16-9-18(13(10)20)6-3-7-19-12-5-2-1-4-11(12)17-14(19)21/h1-2,4-5,8-9H,3,6-7H2,(H,17,21)
InChIKeyXPPITBBMLXJJTC-UHFFFAOYSA-N
XLogP1.58
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.19
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-iodo-6-oxopyrimidin-1-yl)propyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[3-(5-iodo-6-oxopyrimidin-1-yl)propyl]-1H-benzimidazol-2-one (CID 66310567) is 3-[3-(5-iodo-6-oxopyrimidin-1-yl)propyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[3-(5-iodo-6-oxopyrimidin-1-yl)propyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[3-(5-iodo-6-oxopyrimidin-1-yl)propyl]-1H-benzimidazol-2-one is O=c1c(I)cncn1CCCn1c(=O)[nH]c2ccccc21.
What is the InChIKey of 3-[3-(5-iodo-6-oxopyrimidin-1-yl)propyl]-1H-benzimidazol-2-one?
The InChIKey is XPPITBBMLXJJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13IN4O2/c15-10-8-16-9-18(13(10)20)6-3-7-19-12-5-2-1-4-11(12)17-14(19)21/h1-2,4-5,8-9H,3,6-7H2,(H,17,21).
What are the key properties of 3-[3-(5-iodo-6-oxopyrimidin-1-yl)propyl]-1H-benzimidazol-2-one?
3-[3-(5-iodo-6-oxopyrimidin-1-yl)propyl]-1H-benzimidazol-2-one has a molecular weight of 396.19 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-iodo-6-oxopyrimidin-1-yl)propyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 66310567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).