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

C9H13N3O2S — CID 84691278

IUPAC2-(4-amino-6-propan-2-yl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid
SMILESCC(C)c1[nH]c(=S)nc(N)c1CC(=O)O
InChIInChI=1S/C9H13N3O2S/c1-4(2)7-5(3-6(13)14)8(10)12-9(15)11-7/h4H,3H2,1-2H3,(H,13,14)(H3,10,11,12,15)
InChIKeyZZPRCOMMZKJGAC-UHFFFAOYSA-N
MW227.29 g/mol
LogP1.47
Rot. Bonds3

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

2-(4-amino-6-propan-2-yl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid (PubChem CID 84691278) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is 2-(4-amino-6-propan-2-yl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid.

Molecular Properties

Compound Name2-(4-amino-6-propan-2-yl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid
PubChem CID84691278
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Name2-(4-amino-6-propan-2-yl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid
SMILESCC(C)c1[nH]c(=S)nc(N)c1CC(=O)O
InChIInChI=1S/C9H13N3O2S/c1-4(2)7-5(3-6(13)14)8(10)12-9(15)11-7/h4H,3H2,1-2H3,(H,13,14)(H3,10,11,12,15)
InChIKeyZZPRCOMMZKJGAC-UHFFFAOYSA-N
XLogP1.47
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 51.47
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-6-cyclopropyl-2-oxo-1H-pyrimidin-5-yl)acetic acid
CID 84676616
2-(4-amino-2-oxo-6-propan-2-yl-1H-pyrimidin-5-yl)acetic acid
CID 84678268
2-(6-propan-2-yl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid
CID 84679167
2-(4-amino-6-ethyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid
CID 84679769
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
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-propan-2-yl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid?
The IUPAC name of 2-(4-amino-6-propan-2-yl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid (CID 84691278) is 2-(4-amino-6-propan-2-yl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid.
What is the SMILES notation for 2-(4-amino-6-propan-2-yl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid?
The canonical SMILES for 2-(4-amino-6-propan-2-yl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid is CC(C)c1[nH]c(=S)nc(N)c1CC(=O)O.
What is the InChIKey of 2-(4-amino-6-propan-2-yl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid?
The InChIKey is ZZPRCOMMZKJGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S/c1-4(2)7-5(3-6(13)14)8(10)12-9(15)11-7/h4H,3H2,1-2H3,(H,13,14)(H3,10,11,12,15).
What are the key properties of 2-(4-amino-6-propan-2-yl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid?
2-(4-amino-6-propan-2-yl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid has a molecular weight of 227.29 g/mol, XLogP of 1.47, 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-propan-2-yl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid is sourced from PubChem (CID 84691278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).