3-(4-amino-6-cyclopropyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid

C10H13N3O2S — CID 84701333

IUPAC3-(4-amino-6-cyclopropyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid
SMILESNc1nc(=S)[nH]c(C2CC2)c1CCC(=O)O
InChIInChI=1S/C10H13N3O2S/c11-9-6(3-4-7(14)15)8(5-1-2-5)12-10(16)13-9/h5H,1-4H2,(H,14,15)(H3,11,12,13,16)
InChIKeyHMMUQMVYOWTCOO-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.62
Rot. Bonds4

About 3-(4-amino-6-cyclopropyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid

3-(4-amino-6-cyclopropyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid (PubChem CID 84701333) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is 3-(4-amino-6-cyclopropyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-amino-6-cyclopropyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid
PubChem CID84701333
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Name3-(4-amino-6-cyclopropyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid
SMILESNc1nc(=S)[nH]c(C2CC2)c1CCC(=O)O
InChIInChI=1S/C10H13N3O2S/c11-9-6(3-4-7(14)15)8(5-1-2-5)12-10(16)13-9/h5H,1-4H2,(H,14,15)(H3,11,12,13,16)
InChIKeyHMMUQMVYOWTCOO-UHFFFAOYSA-N
XLogP1.62
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
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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Related Compounds

4-amino-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinazoline-6-carboxylic acid
CID 83871952
3-(4-amino-6-ethyl-2-oxo-1H-pyrimidin-5-yl)propanoic acid
CID 84678272
3-(4-amino-6-methyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid
CID 84679771
3-(4-amino-6-cyclopropyl-2-oxo-1H-pyrimidin-5-yl)propanoic acid
CID 84688204
3-(6-cyclopropyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid
CID 84689263
3-(4-amino-2-oxo-6-propan-2-yl-1H-pyrimidin-5-yl)propanoic acid
CID 84689708
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
3-(4-amino-6-cyclobutyl-2-oxo-1H-pyrimidin-5-yl)propanoic acid
CID 84700015
2-(4-amino-6-cyclobutyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid
CID 84701331

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-6-cyclopropyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid?
The IUPAC name of 3-(4-amino-6-cyclopropyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid (CID 84701333) is 3-(4-amino-6-cyclopropyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid.
What is the SMILES notation for 3-(4-amino-6-cyclopropyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid?
The canonical SMILES for 3-(4-amino-6-cyclopropyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid is Nc1nc(=S)[nH]c(C2CC2)c1CCC(=O)O.
What is the InChIKey of 3-(4-amino-6-cyclopropyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid?
The InChIKey is HMMUQMVYOWTCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S/c11-9-6(3-4-7(14)15)8(5-1-2-5)12-10(16)13-9/h5H,1-4H2,(H,14,15)(H3,11,12,13,16).
What are the key properties of 3-(4-amino-6-cyclopropyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid?
3-(4-amino-6-cyclopropyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid has a molecular weight of 239.30 g/mol, XLogP of 1.62, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-6-cyclopropyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid is sourced from PubChem (CID 84701333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).