4-amino-2-ethyl-5-sulfanyl-1H-pyrimidin-6-one

C6H9N3OS — CID 135737560

IUPAC4-amino-2-ethyl-5-sulfanyl-1H-pyrimidin-6-one
SMILESCCc1nc(N)c(S)c(=O)[nH]1
InChIInChI=1S/C6H9N3OS/c1-2-3-8-5(7)4(11)6(10)9-3/h11H,2H2,1H3,(H3,7,8,9,10)
InChIKeyUJTPVYLGKHFTLG-UHFFFAOYSA-N
MW171.22 g/mol
LogP0.20
Rot. Bonds1

About 4-amino-2-ethyl-5-sulfanyl-1H-pyrimidin-6-one

4-amino-2-ethyl-5-sulfanyl-1H-pyrimidin-6-one (PubChem CID 135737560) has the molecular formula C6H9N3OS and a molecular weight of 171.22 g/mol. Its IUPAC name is 4-amino-2-ethyl-5-sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-ethyl-5-sulfanyl-1H-pyrimidin-6-one
PubChem CID135737560
Molecular FormulaC6H9N3OS
Molecular Weight171.22 g/mol
Exact Mass171.05
IUPAC Name4-amino-2-ethyl-5-sulfanyl-1H-pyrimidin-6-one
SMILESCCc1nc(N)c(S)c(=O)[nH]1
InChIInChI=1S/C6H9N3OS/c1-2-3-8-5(7)4(11)6(10)9-3/h11H,2H2,1H3,(H3,7,8,9,10)
InChIKeyUJTPVYLGKHFTLG-UHFFFAOYSA-N
XLogP0.20
TPSA71.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-ethyl-5-sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-ethyl-5-sulfanyl-1H-pyrimidin-6-one (CID 135737560) is 4-amino-2-ethyl-5-sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-ethyl-5-sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-ethyl-5-sulfanyl-1H-pyrimidin-6-one is CCc1nc(N)c(S)c(=O)[nH]1.
What is the InChIKey of 4-amino-2-ethyl-5-sulfanyl-1H-pyrimidin-6-one?
The InChIKey is UJTPVYLGKHFTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3OS/c1-2-3-8-5(7)4(11)6(10)9-3/h11H,2H2,1H3,(H3,7,8,9,10).
What are the key properties of 4-amino-2-ethyl-5-sulfanyl-1H-pyrimidin-6-one?
4-amino-2-ethyl-5-sulfanyl-1H-pyrimidin-6-one has a molecular weight of 171.22 g/mol, XLogP of 0.20, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-ethyl-5-sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135737560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).