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

C10H13N3O2S — CID 84701331

IUPAC2-(4-amino-6-cyclobutyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid
SMILESNc1nc(=S)[nH]c(C2CCC2)c1CC(=O)O
InChIInChI=1S/C10H13N3O2S/c11-9-6(4-7(14)15)8(5-2-1-3-5)12-10(16)13-9/h5H,1-4H2,(H,14,15)(H3,11,12,13,16)
InChIKeyTVYKUSYMVHXWAB-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.62
Rot. Bonds3

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

2-(4-amino-6-cyclobutyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid (PubChem CID 84701331) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is 2-(4-amino-6-cyclobutyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid.

Molecular Properties

Compound Name2-(4-amino-6-cyclobutyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid
PubChem CID84701331
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Name2-(4-amino-6-cyclobutyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid
SMILESNc1nc(=S)[nH]c(C2CCC2)c1CC(=O)O
InChIInChI=1S/C10H13N3O2S/c11-9-6(4-7(14)15)8(5-2-1-3-5)12-10(16)13-9/h5H,1-4H2,(H,14,15)(H3,11,12,13,16)
InChIKeyTVYKUSYMVHXWAB-UHFFFAOYSA-N
XLogP1.62
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-6-cyclobutyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid?
The IUPAC name of 2-(4-amino-6-cyclobutyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid (CID 84701331) is 2-(4-amino-6-cyclobutyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid.
What is the SMILES notation for 2-(4-amino-6-cyclobutyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid?
The canonical SMILES for 2-(4-amino-6-cyclobutyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid is Nc1nc(=S)[nH]c(C2CCC2)c1CC(=O)O.
What is the InChIKey of 2-(4-amino-6-cyclobutyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid?
The InChIKey is TVYKUSYMVHXWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S/c11-9-6(4-7(14)15)8(5-2-1-3-5)12-10(16)13-9/h5H,1-4H2,(H,14,15)(H3,11,12,13,16).
What are the key properties of 2-(4-amino-6-cyclobutyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid?
2-(4-amino-6-cyclobutyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid has a molecular weight of 239.30 g/mol, XLogP of 1.62, 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-cyclobutyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid is sourced from PubChem (CID 84701331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).