4-(4-hydroxynaphthalen-1-yl)sulfanyl-5-iodo-1H-pyrimidin-6-one

C14H9IN2O2S — CID 114581061

IUPAC4-(4-hydroxynaphthalen-1-yl)sulfanyl-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(Sc2ccc(O)c3ccccc23)c1I
InChIInChI=1S/C14H9IN2O2S/c15-12-13(19)16-7-17-14(12)20-11-6-5-10(18)8-3-1-2-4-9(8)11/h1-7,18H,(H,16,17,19)
InChIKeyGLOBKQQHONXFHB-UHFFFAOYSA-N
MW396.21 g/mol
LogP3.38
Rot. Bonds2

About 4-(4-hydroxynaphthalen-1-yl)sulfanyl-5-iodo-1H-pyrimidin-6-one

4-(4-hydroxynaphthalen-1-yl)sulfanyl-5-iodo-1H-pyrimidin-6-one (PubChem CID 114581061) has the molecular formula C14H9IN2O2S and a molecular weight of 396.21 g/mol. Its IUPAC name is 4-(4-hydroxynaphthalen-1-yl)sulfanyl-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4-hydroxynaphthalen-1-yl)sulfanyl-5-iodo-1H-pyrimidin-6-one
PubChem CID114581061
Molecular FormulaC14H9IN2O2S
Molecular Weight396.21 g/mol
Exact Mass395.94
IUPAC Name4-(4-hydroxynaphthalen-1-yl)sulfanyl-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(Sc2ccc(O)c3ccccc23)c1I
InChIInChI=1S/C14H9IN2O2S/c15-12-13(19)16-7-17-14(12)20-11-6-5-10(18)8-3-1-2-4-9(8)11/h1-7,18H,(H,16,17,19)
InChIKeyGLOBKQQHONXFHB-UHFFFAOYSA-N
XLogP3.38
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.21
LogP ≤ 53.38
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-hydroxynaphthalen-1-yl)sulfanyl-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-(4-hydroxynaphthalen-1-yl)sulfanyl-5-iodo-1H-pyrimidin-6-one (CID 114581061) is 4-(4-hydroxynaphthalen-1-yl)sulfanyl-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4-hydroxynaphthalen-1-yl)sulfanyl-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4-hydroxynaphthalen-1-yl)sulfanyl-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(Sc2ccc(O)c3ccccc23)c1I.
What is the InChIKey of 4-(4-hydroxynaphthalen-1-yl)sulfanyl-5-iodo-1H-pyrimidin-6-one?
The InChIKey is GLOBKQQHONXFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9IN2O2S/c15-12-13(19)16-7-17-14(12)20-11-6-5-10(18)8-3-1-2-4-9(8)11/h1-7,18H,(H,16,17,19).
What are the key properties of 4-(4-hydroxynaphthalen-1-yl)sulfanyl-5-iodo-1H-pyrimidin-6-one?
4-(4-hydroxynaphthalen-1-yl)sulfanyl-5-iodo-1H-pyrimidin-6-one has a molecular weight of 396.21 g/mol, XLogP of 3.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxynaphthalen-1-yl)sulfanyl-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 114581061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).