4-(2-ethylazepan-1-yl)-5-iodo-1H-pyrimidin-6-one

C12H18IN3O — CID 136971593

IUPAC4-(2-ethylazepan-1-yl)-5-iodo-1H-pyrimidin-6-one
SMILESCCC1CCCCCN1c1nc[nH]c(=O)c1I
InChIInChI=1S/C12H18IN3O/c1-2-9-6-4-3-5-7-16(9)11-10(13)12(17)15-8-14-11/h8-9H,2-7H2,1H3,(H,14,15,17)
InChIKeySKASDHNWAVKJGF-UHFFFAOYSA-N
MW347.20 g/mol
LogP2.53
Rot. Bonds2

About 4-(2-ethylazepan-1-yl)-5-iodo-1H-pyrimidin-6-one

4-(2-ethylazepan-1-yl)-5-iodo-1H-pyrimidin-6-one (PubChem CID 136971593) has the molecular formula C12H18IN3O and a molecular weight of 347.20 g/mol. Its IUPAC name is 4-(2-ethylazepan-1-yl)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2-ethylazepan-1-yl)-5-iodo-1H-pyrimidin-6-one
PubChem CID136971593
Molecular FormulaC12H18IN3O
Molecular Weight347.20 g/mol
Exact Mass347.05
IUPAC Name4-(2-ethylazepan-1-yl)-5-iodo-1H-pyrimidin-6-one
SMILESCCC1CCCCCN1c1nc[nH]c(=O)c1I
InChIInChI=1S/C12H18IN3O/c1-2-9-6-4-3-5-7-16(9)11-10(13)12(17)15-8-14-11/h8-9H,2-7H2,1H3,(H,14,15,17)
InChIKeySKASDHNWAVKJGF-UHFFFAOYSA-N
XLogP2.53
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.20
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylazepan-1-yl)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-(2-ethylazepan-1-yl)-5-iodo-1H-pyrimidin-6-one (CID 136971593) is 4-(2-ethylazepan-1-yl)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2-ethylazepan-1-yl)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2-ethylazepan-1-yl)-5-iodo-1H-pyrimidin-6-one is CCC1CCCCCN1c1nc[nH]c(=O)c1I.
What is the InChIKey of 4-(2-ethylazepan-1-yl)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is SKASDHNWAVKJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18IN3O/c1-2-9-6-4-3-5-7-16(9)11-10(13)12(17)15-8-14-11/h8-9H,2-7H2,1H3,(H,14,15,17).
What are the key properties of 4-(2-ethylazepan-1-yl)-5-iodo-1H-pyrimidin-6-one?
4-(2-ethylazepan-1-yl)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 347.20 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylazepan-1-yl)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136971593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).