4-amino-2-cyclohex-2-en-1-ylsulfanyl-1H-pyrimidin-6-one

C10H13N3OS — CID 137003581

IUPAC4-amino-2-cyclohex-2-en-1-ylsulfanyl-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(SC2C=CCCC2)n1
InChIInChI=1S/C10H13N3OS/c11-8-6-9(14)13-10(12-8)15-7-4-2-1-3-5-7/h2,4,6-7H,1,3,5H2,(H3,11,12,13,14)
InChIKeyUQXUFSIOIQWPMK-UHFFFAOYSA-N
MW223.30 g/mol
LogP1.55
Rot. Bonds2

About 4-amino-2-cyclohex-2-en-1-ylsulfanyl-1H-pyrimidin-6-one

4-amino-2-cyclohex-2-en-1-ylsulfanyl-1H-pyrimidin-6-one (PubChem CID 137003581) has the molecular formula C10H13N3OS and a molecular weight of 223.30 g/mol. Its IUPAC name is 4-amino-2-cyclohex-2-en-1-ylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-cyclohex-2-en-1-ylsulfanyl-1H-pyrimidin-6-one
PubChem CID137003581
Molecular FormulaC10H13N3OS
Molecular Weight223.30 g/mol
Exact Mass223.08
IUPAC Name4-amino-2-cyclohex-2-en-1-ylsulfanyl-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(SC2C=CCCC2)n1
InChIInChI=1S/C10H13N3OS/c11-8-6-9(14)13-10(12-8)15-7-4-2-1-3-5-7/h2,4,6-7H,1,3,5H2,(H3,11,12,13,14)
InChIKeyUQXUFSIOIQWPMK-UHFFFAOYSA-N
XLogP1.55
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-cyclohex-2-en-1-ylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-cyclohex-2-en-1-ylsulfanyl-1H-pyrimidin-6-one (CID 137003581) is 4-amino-2-cyclohex-2-en-1-ylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-cyclohex-2-en-1-ylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-cyclohex-2-en-1-ylsulfanyl-1H-pyrimidin-6-one is Nc1cc(=O)[nH]c(SC2C=CCCC2)n1.
What is the InChIKey of 4-amino-2-cyclohex-2-en-1-ylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is UQXUFSIOIQWPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3OS/c11-8-6-9(14)13-10(12-8)15-7-4-2-1-3-5-7/h2,4,6-7H,1,3,5H2,(H3,11,12,13,14).
What are the key properties of 4-amino-2-cyclohex-2-en-1-ylsulfanyl-1H-pyrimidin-6-one?
4-amino-2-cyclohex-2-en-1-ylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 223.30 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-cyclohex-2-en-1-ylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137003581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).