2-(4-pyrrolidin-1-yl-2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid

C10H13N3O2S — CID 83872037

IUPAC2-(4-pyrrolidin-1-yl-2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid
SMILESO=C(O)Cc1cc(N2CCCC2)nc(=S)[nH]1
InChIInChI=1S/C10H13N3O2S/c14-9(15)6-7-5-8(12-10(16)11-7)13-3-1-2-4-13/h5H,1-4,6H2,(H,14,15)(H,11,12,16)
InChIKeyAEFSCELNACUTMC-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.37
Rot. Bonds3

About 2-(4-pyrrolidin-1-yl-2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid

2-(4-pyrrolidin-1-yl-2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid (PubChem CID 83872037) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is 2-(4-pyrrolidin-1-yl-2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid.

Molecular Properties

Compound Name2-(4-pyrrolidin-1-yl-2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid
PubChem CID83872037
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Name2-(4-pyrrolidin-1-yl-2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid
SMILESO=C(O)Cc1cc(N2CCCC2)nc(=S)[nH]1
InChIInChI=1S/C10H13N3O2S/c14-9(15)6-7-5-8(12-10(16)11-7)13-3-1-2-4-13/h5H,1-4,6H2,(H,14,15)(H,11,12,16)
InChIKeyAEFSCELNACUTMC-UHFFFAOYSA-N
XLogP1.37
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.37
H-Bond Donors ≤ 52
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-pyrrolidin-1-yl-2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid?
The IUPAC name of 2-(4-pyrrolidin-1-yl-2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid (CID 83872037) is 2-(4-pyrrolidin-1-yl-2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid.
What is the SMILES notation for 2-(4-pyrrolidin-1-yl-2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid?
The canonical SMILES for 2-(4-pyrrolidin-1-yl-2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid is O=C(O)Cc1cc(N2CCCC2)nc(=S)[nH]1.
What is the InChIKey of 2-(4-pyrrolidin-1-yl-2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid?
The InChIKey is AEFSCELNACUTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S/c14-9(15)6-7-5-8(12-10(16)11-7)13-3-1-2-4-13/h5H,1-4,6H2,(H,14,15)(H,11,12,16).
What are the key properties of 2-(4-pyrrolidin-1-yl-2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid?
2-(4-pyrrolidin-1-yl-2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid has a molecular weight of 239.30 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyrrolidin-1-yl-2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid is sourced from PubChem (CID 83872037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).