2-(4-amino-6-ethyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid

C8H11N3O2S — CID 84679769

IUPAC2-(4-amino-6-ethyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid
SMILESCCc1[nH]c(=S)nc(N)c1CC(=O)O
InChIInChI=1S/C8H11N3O2S/c1-2-5-4(3-6(12)13)7(9)11-8(14)10-5/h2-3H2,1H3,(H,12,13)(H3,9,10,11,14)
InChIKeyRSDYGFZYWWSTIG-UHFFFAOYSA-N
MW213.26 g/mol
LogP0.91
Rot. Bonds3

About 2-(4-amino-6-ethyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid

2-(4-amino-6-ethyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid (PubChem CID 84679769) has the molecular formula C8H11N3O2S and a molecular weight of 213.26 g/mol. Its IUPAC name is 2-(4-amino-6-ethyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid.

Molecular Properties

Compound Name2-(4-amino-6-ethyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid
PubChem CID84679769
Molecular FormulaC8H11N3O2S
Molecular Weight213.26 g/mol
Exact Mass213.06
IUPAC Name2-(4-amino-6-ethyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid
SMILESCCc1[nH]c(=S)nc(N)c1CC(=O)O
InChIInChI=1S/C8H11N3O2S/c1-2-5-4(3-6(12)13)7(9)11-8(14)10-5/h2-3H2,1H3,(H,12,13)(H3,9,10,11,14)
InChIKeyRSDYGFZYWWSTIG-UHFFFAOYSA-N
XLogP0.91
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-amino-6-methyl-2-oxo-1H-pyrimidin-5-yl)acetic acid
CID 84658880
2-(4-amino-6-ethyl-2-oxo-1H-pyrimidin-5-yl)acetic acid
CID 84667440
2-(4-amino-6-methyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid
CID 84668885
2-(4-amino-2-oxo-6-propan-2-yl-1H-pyrimidin-5-yl)acetic acid
CID 84678268
3-(4-amino-6-methyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid
CID 84679771
2-(4-amino-6-tert-butyl-2-oxo-1H-pyrimidin-5-yl)acetic acid
CID 84689702
2-(4-amino-6-cyclopropyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid
CID 84689833
2-(4-amino-6-propan-2-yl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid
CID 84691278
3-(4-Amino-6-ethyl-2-sulfanylidene-1,2-dihydropyrimidin-5-yl)propanoic acid
CID 84691280
2-(4-amino-6-cyclobutyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid
CID 84701331

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-6-ethyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid?
The IUPAC name of 2-(4-amino-6-ethyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid (CID 84679769) is 2-(4-amino-6-ethyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid.
What is the SMILES notation for 2-(4-amino-6-ethyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid?
The canonical SMILES for 2-(4-amino-6-ethyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid is CCc1[nH]c(=S)nc(N)c1CC(=O)O.
What is the InChIKey of 2-(4-amino-6-ethyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid?
The InChIKey is RSDYGFZYWWSTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2S/c1-2-5-4(3-6(12)13)7(9)11-8(14)10-5/h2-3H2,1H3,(H,12,13)(H3,9,10,11,14).
What are the key properties of 2-(4-amino-6-ethyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid?
2-(4-amino-6-ethyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid has a molecular weight of 213.26 g/mol, XLogP of 0.91, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-6-ethyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid is sourced from PubChem (CID 84679769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).