4-hydroxy-2-(propylsulfanylmethyl)-1H-pyrimidin-6-one

C8H12N2O2S — CID 65129460

IUPAC4-hydroxy-2-(propylsulfanylmethyl)-1H-pyrimidin-6-one
SMILESCCCSCc1nc(O)cc(=O)[nH]1
InChIInChI=1S/C8H12N2O2S/c1-2-3-13-5-6-9-7(11)4-8(12)10-6/h4H,2-3,5H2,1H3,(H2,9,10,11,12)
InChIKeyCQNJSCGCCKCNFH-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.12
Rot. Bonds4

About 4-hydroxy-2-(propylsulfanylmethyl)-1H-pyrimidin-6-one

4-hydroxy-2-(propylsulfanylmethyl)-1H-pyrimidin-6-one (PubChem CID 65129460) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is 4-hydroxy-2-(propylsulfanylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-2-(propylsulfanylmethyl)-1H-pyrimidin-6-one
PubChem CID65129460
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Name4-hydroxy-2-(propylsulfanylmethyl)-1H-pyrimidin-6-one
SMILESCCCSCc1nc(O)cc(=O)[nH]1
InChIInChI=1S/C8H12N2O2S/c1-2-3-13-5-6-9-7(11)4-8(12)10-6/h4H,2-3,5H2,1H3,(H2,9,10,11,12)
InChIKeyCQNJSCGCCKCNFH-UHFFFAOYSA-N
XLogP1.12
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(propylsulfanylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-2-(propylsulfanylmethyl)-1H-pyrimidin-6-one (CID 65129460) is 4-hydroxy-2-(propylsulfanylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-2-(propylsulfanylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-2-(propylsulfanylmethyl)-1H-pyrimidin-6-one is CCCSCc1nc(O)cc(=O)[nH]1.
What is the InChIKey of 4-hydroxy-2-(propylsulfanylmethyl)-1H-pyrimidin-6-one?
The InChIKey is CQNJSCGCCKCNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-2-3-13-5-6-9-7(11)4-8(12)10-6/h4H,2-3,5H2,1H3,(H2,9,10,11,12).
What are the key properties of 4-hydroxy-2-(propylsulfanylmethyl)-1H-pyrimidin-6-one?
4-hydroxy-2-(propylsulfanylmethyl)-1H-pyrimidin-6-one has a molecular weight of 200.26 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(propylsulfanylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 65129460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).