4-[2-(2-bromopropyl)azepan-1-yl]-5-iodo-1H-pyrimidin-6-one

C13H19BrIN3O — CID 136933993

IUPAC4-[2-(2-bromopropyl)azepan-1-yl]-5-iodo-1H-pyrimidin-6-one
SMILESCC(Br)CC1CCCCCN1c1nc[nH]c(=O)c1I
InChIInChI=1S/C13H19BrIN3O/c1-9(14)7-10-5-3-2-4-6-18(10)12-11(15)13(19)17-8-16-12/h8-10H,2-7H2,1H3,(H,16,17,19)
InChIKeyYXKLROPVHXUHBS-UHFFFAOYSA-N
MW440.12 g/mol
LogP3.30
Rot. Bonds3

About 4-[2-(2-bromopropyl)azepan-1-yl]-5-iodo-1H-pyrimidin-6-one

4-[2-(2-bromopropyl)azepan-1-yl]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136933993) has the molecular formula C13H19BrIN3O and a molecular weight of 440.12 g/mol. Its IUPAC name is 4-[2-(2-bromopropyl)azepan-1-yl]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-(2-bromopropyl)azepan-1-yl]-5-iodo-1H-pyrimidin-6-one
PubChem CID136933993
Molecular FormulaC13H19BrIN3O
Molecular Weight440.12 g/mol
Exact Mass438.98
IUPAC Name4-[2-(2-bromopropyl)azepan-1-yl]-5-iodo-1H-pyrimidin-6-one
SMILESCC(Br)CC1CCCCCN1c1nc[nH]c(=O)c1I
InChIInChI=1S/C13H19BrIN3O/c1-9(14)7-10-5-3-2-4-6-18(10)12-11(15)13(19)17-8-16-12/h8-10H,2-7H2,1H3,(H,16,17,19)
InChIKeyYXKLROPVHXUHBS-UHFFFAOYSA-N
XLogP3.30
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.12
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-bromopropyl)azepan-1-yl]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-(2-bromopropyl)azepan-1-yl]-5-iodo-1H-pyrimidin-6-one (CID 136933993) is 4-[2-(2-bromopropyl)azepan-1-yl]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-(2-bromopropyl)azepan-1-yl]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-(2-bromopropyl)azepan-1-yl]-5-iodo-1H-pyrimidin-6-one is CC(Br)CC1CCCCCN1c1nc[nH]c(=O)c1I.
What is the InChIKey of 4-[2-(2-bromopropyl)azepan-1-yl]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is YXKLROPVHXUHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrIN3O/c1-9(14)7-10-5-3-2-4-6-18(10)12-11(15)13(19)17-8-16-12/h8-10H,2-7H2,1H3,(H,16,17,19).
What are the key properties of 4-[2-(2-bromopropyl)azepan-1-yl]-5-iodo-1H-pyrimidin-6-one?
4-[2-(2-bromopropyl)azepan-1-yl]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 440.12 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-bromopropyl)azepan-1-yl]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136933993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).