2-amino-4-methyl-5-(2-sulfanylethyl)-1H-pyrimidin-6-one

C7H11N3OS — CID 135478675

IUPAC2-amino-4-methyl-5-(2-sulfanylethyl)-1H-pyrimidin-6-one
SMILESCc1nc(N)[nH]c(=O)c1CCS
InChIInChI=1S/C7H11N3OS/c1-4-5(2-3-12)6(11)10-7(8)9-4/h12H,2-3H2,1H3,(H3,8,9,10,11)
InChIKeyJEFAFADFYQCISU-UHFFFAOYSA-N
MW185.25 g/mol
LogP0.13
Rot. Bonds2

About 2-amino-4-methyl-5-(2-sulfanylethyl)-1H-pyrimidin-6-one

2-amino-4-methyl-5-(2-sulfanylethyl)-1H-pyrimidin-6-one (PubChem CID 135478675) has the molecular formula C7H11N3OS and a molecular weight of 185.25 g/mol. Its IUPAC name is 2-amino-4-methyl-5-(2-sulfanylethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-4-methyl-5-(2-sulfanylethyl)-1H-pyrimidin-6-one
PubChem CID135478675
Molecular FormulaC7H11N3OS
Molecular Weight185.25 g/mol
Exact Mass185.06
IUPAC Name2-amino-4-methyl-5-(2-sulfanylethyl)-1H-pyrimidin-6-one
SMILESCc1nc(N)[nH]c(=O)c1CCS
InChIInChI=1S/C7H11N3OS/c1-4-5(2-3-12)6(11)10-7(8)9-4/h12H,2-3H2,1H3,(H3,8,9,10,11)
InChIKeyJEFAFADFYQCISU-UHFFFAOYSA-N
XLogP0.13
TPSA71.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 50.13
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 2-amino-4-methyl-5-(2-sulfanylethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-4-methyl-5-(2-sulfanylethyl)-1H-pyrimidin-6-one (CID 135478675) is 2-amino-4-methyl-5-(2-sulfanylethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-4-methyl-5-(2-sulfanylethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-4-methyl-5-(2-sulfanylethyl)-1H-pyrimidin-6-one is Cc1nc(N)[nH]c(=O)c1CCS.
What is the InChIKey of 2-amino-4-methyl-5-(2-sulfanylethyl)-1H-pyrimidin-6-one?
The InChIKey is JEFAFADFYQCISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3OS/c1-4-5(2-3-12)6(11)10-7(8)9-4/h12H,2-3H2,1H3,(H3,8,9,10,11).
What are the key properties of 2-amino-4-methyl-5-(2-sulfanylethyl)-1H-pyrimidin-6-one?
2-amino-4-methyl-5-(2-sulfanylethyl)-1H-pyrimidin-6-one has a molecular weight of 185.25 g/mol, XLogP of 0.13, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methyl-5-(2-sulfanylethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135478675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).