4-(4-hydroxy-4-methylazepan-1-yl)-5-iodo-1H-pyrimidin-6-one

C11H16IN3O2 — CID 136868758

IUPAC4-(4-hydroxy-4-methylazepan-1-yl)-5-iodo-1H-pyrimidin-6-one
SMILESCC1(O)CCCN(c2nc[nH]c(=O)c2I)CC1
InChIInChI=1S/C11H16IN3O2/c1-11(17)3-2-5-15(6-4-11)9-8(12)10(16)14-7-13-9/h7,17H,2-6H2,1H3,(H,13,14,16)
InChIKeyBWONKSFYDJQTDA-UHFFFAOYSA-N
MW349.17 g/mol
LogP1.12
Rot. Bonds1

About 4-(4-hydroxy-4-methylazepan-1-yl)-5-iodo-1H-pyrimidin-6-one

4-(4-hydroxy-4-methylazepan-1-yl)-5-iodo-1H-pyrimidin-6-one (PubChem CID 136868758) has the molecular formula C11H16IN3O2 and a molecular weight of 349.17 g/mol. Its IUPAC name is 4-(4-hydroxy-4-methylazepan-1-yl)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4-hydroxy-4-methylazepan-1-yl)-5-iodo-1H-pyrimidin-6-one
PubChem CID136868758
Molecular FormulaC11H16IN3O2
Molecular Weight349.17 g/mol
Exact Mass349.03
IUPAC Name4-(4-hydroxy-4-methylazepan-1-yl)-5-iodo-1H-pyrimidin-6-one
SMILESCC1(O)CCCN(c2nc[nH]c(=O)c2I)CC1
InChIInChI=1S/C11H16IN3O2/c1-11(17)3-2-5-15(6-4-11)9-8(12)10(16)14-7-13-9/h7,17H,2-6H2,1H3,(H,13,14,16)
InChIKeyBWONKSFYDJQTDA-UHFFFAOYSA-N
XLogP1.12
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.17
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-hydroxy-4-methylazepan-1-yl)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-(4-hydroxy-4-methylazepan-1-yl)-5-iodo-1H-pyrimidin-6-one (CID 136868758) is 4-(4-hydroxy-4-methylazepan-1-yl)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4-hydroxy-4-methylazepan-1-yl)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4-hydroxy-4-methylazepan-1-yl)-5-iodo-1H-pyrimidin-6-one is CC1(O)CCCN(c2nc[nH]c(=O)c2I)CC1.
What is the InChIKey of 4-(4-hydroxy-4-methylazepan-1-yl)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is BWONKSFYDJQTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16IN3O2/c1-11(17)3-2-5-15(6-4-11)9-8(12)10(16)14-7-13-9/h7,17H,2-6H2,1H3,(H,13,14,16).
What are the key properties of 4-(4-hydroxy-4-methylazepan-1-yl)-5-iodo-1H-pyrimidin-6-one?
4-(4-hydroxy-4-methylazepan-1-yl)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 349.17 g/mol, XLogP of 1.12, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxy-4-methylazepan-1-yl)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136868758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).