2-[[2-[(2-cyclopropyl-4-sulfanylidene-1H-pyrimidin-6-yl)amino]acetyl]amino]acetic acid

C11H14N4O3S — CID 82457506

IUPAC2-[[2-[(2-cyclopropyl-4-sulfanylidene-1H-pyrimidin-6-yl)amino]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNc1cc(=S)nc(C2CC2)[nH]1
InChIInChI=1S/C11H14N4O3S/c16-8(13-5-10(17)18)4-12-7-3-9(19)15-11(14-7)6-1-2-6/h3,6H,1-2,4-5H2,(H,13,16)(H,17,18)(H2,12,14,15,19)
InChIKeyOFMUUODGJUUTKV-UHFFFAOYSA-N
MW282.33 g/mol
LogP0.63
Rot. Bonds6

About 2-[[2-[(2-cyclopropyl-4-sulfanylidene-1H-pyrimidin-6-yl)amino]acetyl]amino]acetic acid

2-[[2-[(2-cyclopropyl-4-sulfanylidene-1H-pyrimidin-6-yl)amino]acetyl]amino]acetic acid (PubChem CID 82457506) has the molecular formula C11H14N4O3S and a molecular weight of 282.33 g/mol. Its IUPAC name is 2-[[2-[(2-cyclopropyl-4-sulfanylidene-1H-pyrimidin-6-yl)amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(2-cyclopropyl-4-sulfanylidene-1H-pyrimidin-6-yl)amino]acetyl]amino]acetic acid
PubChem CID82457506
Molecular FormulaC11H14N4O3S
Molecular Weight282.33 g/mol
Exact Mass282.08
IUPAC Name2-[[2-[(2-cyclopropyl-4-sulfanylidene-1H-pyrimidin-6-yl)amino]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNc1cc(=S)nc(C2CC2)[nH]1
InChIInChI=1S/C11H14N4O3S/c16-8(13-5-10(17)18)4-12-7-3-9(19)15-11(14-7)6-1-2-6/h3,6H,1-2,4-5H2,(H,13,16)(H,17,18)(H2,12,14,15,19)
InChIKeyOFMUUODGJUUTKV-UHFFFAOYSA-N
XLogP0.63
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[2-[(2-cyclopropyl-4-sulfanylidene-1H-pyrimidin-6-yl)amino]acetyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]acetyl]amino]acetic acid
CID 136958421

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-cyclopropyl-4-sulfanylidene-1H-pyrimidin-6-yl)amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(2-cyclopropyl-4-sulfanylidene-1H-pyrimidin-6-yl)amino]acetyl]amino]acetic acid (CID 82457506) is 2-[[2-[(2-cyclopropyl-4-sulfanylidene-1H-pyrimidin-6-yl)amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(2-cyclopropyl-4-sulfanylidene-1H-pyrimidin-6-yl)amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(2-cyclopropyl-4-sulfanylidene-1H-pyrimidin-6-yl)amino]acetyl]amino]acetic acid is O=C(O)CNC(=O)CNc1cc(=S)nc(C2CC2)[nH]1.
What is the InChIKey of 2-[[2-[(2-cyclopropyl-4-sulfanylidene-1H-pyrimidin-6-yl)amino]acetyl]amino]acetic acid?
The InChIKey is OFMUUODGJUUTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3S/c16-8(13-5-10(17)18)4-12-7-3-9(19)15-11(14-7)6-1-2-6/h3,6H,1-2,4-5H2,(H,13,16)(H,17,18)(H2,12,14,15,19).
What are the key properties of 2-[[2-[(2-cyclopropyl-4-sulfanylidene-1H-pyrimidin-6-yl)amino]acetyl]amino]acetic acid?
2-[[2-[(2-cyclopropyl-4-sulfanylidene-1H-pyrimidin-6-yl)amino]acetyl]amino]acetic acid has a molecular weight of 282.33 g/mol, XLogP of 0.63, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-cyclopropyl-4-sulfanylidene-1H-pyrimidin-6-yl)amino]acetyl]amino]acetic acid is sourced from PubChem (CID 82457506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).