4-hydroxy-5-iodo-2-[(3-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one

C12H11IN2O2S — CID 66286367

IUPAC4-hydroxy-5-iodo-2-[(3-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one
SMILESCc1cccc(SCc2nc(O)c(I)c(=O)[nH]2)c1
InChIInChI=1S/C12H11IN2O2S/c1-7-3-2-4-8(5-7)18-6-9-14-11(16)10(13)12(17)15-9/h2-5H,6H2,1H3,(H2,14,15,16,17)
InChIKeyFHTFBIRRTVPNSR-UHFFFAOYSA-N
MW374.20 g/mol
LogP2.68
Rot. Bonds3

About 4-hydroxy-5-iodo-2-[(3-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one

4-hydroxy-5-iodo-2-[(3-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one (PubChem CID 66286367) has the molecular formula C12H11IN2O2S and a molecular weight of 374.20 g/mol. Its IUPAC name is 4-hydroxy-5-iodo-2-[(3-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-5-iodo-2-[(3-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one
PubChem CID66286367
Molecular FormulaC12H11IN2O2S
Molecular Weight374.20 g/mol
Exact Mass373.96
IUPAC Name4-hydroxy-5-iodo-2-[(3-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one
SMILESCc1cccc(SCc2nc(O)c(I)c(=O)[nH]2)c1
InChIInChI=1S/C12H11IN2O2S/c1-7-3-2-4-8(5-7)18-6-9-14-11(16)10(13)12(17)15-9/h2-5H,6H2,1H3,(H2,14,15,16,17)
InChIKeyFHTFBIRRTVPNSR-UHFFFAOYSA-N
XLogP2.68
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.20
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-fluorophenyl)sulfanylmethyl]-4-hydroxy-5-methyl-1H-pyrimidin-6-one
CID 66051307
5-ethyl-2-[(2-fluorophenyl)sulfanylmethyl]-4-hydroxy-1H-pyrimidin-6-one
CID 66051308
2-[(2-fluorophenyl)sulfanylmethyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one
CID 66051500
2-[(3-fluorophenyl)sulfanylmethyl]-4-hydroxy-5-methyl-1H-pyrimidin-6-one
CID 66071419
5-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-4-hydroxy-1H-pyrimidin-6-one
CID 66071622
2-[(3-fluorophenyl)sulfanylmethyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one
CID 66071624
2-[(4-fluorophenyl)sulfanylmethyl]-4-hydroxy-5-methyl-1H-pyrimidin-6-one
CID 66072811
5-ethyl-2-[(4-fluorophenyl)sulfanylmethyl]-4-hydroxy-1H-pyrimidin-6-one
CID 66072812
2-[(4-fluorophenyl)sulfanylmethyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one
CID 66073022
2-[(4-fluorophenyl)sulfanylmethyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one
CID 66286170
2-[(3-fluorophenyl)sulfanylmethyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one
CID 66286366
2-[(2-fluorophenyl)sulfanylmethyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one
CID 66287172

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-iodo-2-[(3-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-5-iodo-2-[(3-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one (CID 66286367) is 4-hydroxy-5-iodo-2-[(3-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-5-iodo-2-[(3-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-5-iodo-2-[(3-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one is Cc1cccc(SCc2nc(O)c(I)c(=O)[nH]2)c1.
What is the InChIKey of 4-hydroxy-5-iodo-2-[(3-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one?
The InChIKey is FHTFBIRRTVPNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IN2O2S/c1-7-3-2-4-8(5-7)18-6-9-14-11(16)10(13)12(17)15-9/h2-5H,6H2,1H3,(H2,14,15,16,17).
What are the key properties of 4-hydroxy-5-iodo-2-[(3-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one?
4-hydroxy-5-iodo-2-[(3-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one has a molecular weight of 374.20 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-iodo-2-[(3-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 66286367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).