4-hydroxy-2-pentylsulfanyl-1H-pyrimidin-6-one

C9H14N2O2S — CID 660705

IUPAC4-hydroxy-2-pentylsulfanyl-1H-pyrimidin-6-one
SMILESCCCCCSc1nc(O)cc(=O)[nH]1
InChIInChI=1S/C9H14N2O2S/c1-2-3-4-5-14-9-10-7(12)6-8(13)11-9/h6H,2-5H2,1H3,(H2,10,11,12,13)
InChIKeyPZFSMTJJBIHJDT-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.76
Rot. Bonds5

About 4-hydroxy-2-pentylsulfanyl-1H-pyrimidin-6-one

4-hydroxy-2-pentylsulfanyl-1H-pyrimidin-6-one (PubChem CID 660705) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 4-hydroxy-2-pentylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-2-pentylsulfanyl-1H-pyrimidin-6-one
PubChem CID660705
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name4-hydroxy-2-pentylsulfanyl-1H-pyrimidin-6-one
SMILESCCCCCSc1nc(O)cc(=O)[nH]1
InChIInChI=1S/C9H14N2O2S/c1-2-3-4-5-14-9-10-7(12)6-8(13)11-9/h6H,2-5H2,1H3,(H2,10,11,12,13)
InChIKeyPZFSMTJJBIHJDT-UHFFFAOYSA-N
XLogP1.76
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.76
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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Related Compounds

2-(Hexylthio)pyrimidine-4,6-diol
CID 1912564
6-Amino-2-(ethylthio)-1H-pyrimidin-4-one
CID 135418977
2-Methylthiopyrimidine-4,6-diol
CID 74795
2-(butan-2-ylsulfanyl)-6-hydroxypyrimidin-4(3H)-one
CID 2842590
6-Hydroxy-2-(octylsulfanyl)pyrimidin-4(3H)-one
CID 13413723
4-hydroxy-2-(4-methylpentylsulfanyl)-1H-pyrimidin-6-one
CID 127043349
2-(Heptylthio)-6-hydroxypyrimidine-4(3h)-one
CID 127043533
2-hex-3-ynylsulfanyl-4-hydroxy-1H-pyrimidin-6-one
CID 127045480
2-[(Z)-hex-3-enyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one
CID 127045481
6-Amino-2-(heptylsulfanyl)pyrimidin-4-ol
CID 135412290
6-Amino-2-(propylsulfanyl)-4-pyrimidinol
CID 135403554
Acetic acid, (4-amino-6-hydroxy-2-pyrimidinyl)thio-
CID 135403494

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-pentylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-2-pentylsulfanyl-1H-pyrimidin-6-one (CID 660705) is 4-hydroxy-2-pentylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-2-pentylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-2-pentylsulfanyl-1H-pyrimidin-6-one is CCCCCSc1nc(O)cc(=O)[nH]1.
What is the InChIKey of 4-hydroxy-2-pentylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is PZFSMTJJBIHJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-2-3-4-5-14-9-10-7(12)6-8(13)11-9/h6H,2-5H2,1H3,(H2,10,11,12,13).
What are the key properties of 4-hydroxy-2-pentylsulfanyl-1H-pyrimidin-6-one?
4-hydroxy-2-pentylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 214.29 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-pentylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 660705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).