2-(cyclopropylamino)-3-pyrimidin-4-ylsulfanylpropanoic acid

C10H13N3O2S — CID 63696799

IUPAC2-(cyclopropylamino)-3-pyrimidin-4-ylsulfanylpropanoic acid
SMILESO=C(O)C(CSc1ccncn1)NC1CC1
InChIInChI=1S/C10H13N3O2S/c14-10(15)8(13-7-1-2-7)5-16-9-3-4-11-6-12-9/h3-4,6-8,13H,1-2,5H2,(H,14,15)
InChIKeyUKQYCZUYDHIWHQ-UHFFFAOYSA-N
MW239.30 g/mol
LogP0.77
Rot. Bonds6

About 2-(cyclopropylamino)-3-pyrimidin-4-ylsulfanylpropanoic acid

2-(cyclopropylamino)-3-pyrimidin-4-ylsulfanylpropanoic acid (PubChem CID 63696799) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is 2-(cyclopropylamino)-3-pyrimidin-4-ylsulfanylpropanoic acid.

Molecular Properties

Compound Name2-(cyclopropylamino)-3-pyrimidin-4-ylsulfanylpropanoic acid
PubChem CID63696799
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Name2-(cyclopropylamino)-3-pyrimidin-4-ylsulfanylpropanoic acid
SMILESO=C(O)C(CSc1ccncn1)NC1CC1
InChIInChI=1S/C10H13N3O2S/c14-10(15)8(13-7-1-2-7)5-16-9-3-4-11-6-12-9/h3-4,6-8,13H,1-2,5H2,(H,14,15)
InChIKeyUKQYCZUYDHIWHQ-UHFFFAOYSA-N
XLogP0.77
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-3-pyrimidin-4-ylsulfanylpropanoic acid?
The IUPAC name of 2-(cyclopropylamino)-3-pyrimidin-4-ylsulfanylpropanoic acid (CID 63696799) is 2-(cyclopropylamino)-3-pyrimidin-4-ylsulfanylpropanoic acid.
What is the SMILES notation for 2-(cyclopropylamino)-3-pyrimidin-4-ylsulfanylpropanoic acid?
The canonical SMILES for 2-(cyclopropylamino)-3-pyrimidin-4-ylsulfanylpropanoic acid is O=C(O)C(CSc1ccncn1)NC1CC1.
What is the InChIKey of 2-(cyclopropylamino)-3-pyrimidin-4-ylsulfanylpropanoic acid?
The InChIKey is UKQYCZUYDHIWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S/c14-10(15)8(13-7-1-2-7)5-16-9-3-4-11-6-12-9/h3-4,6-8,13H,1-2,5H2,(H,14,15).
What are the key properties of 2-(cyclopropylamino)-3-pyrimidin-4-ylsulfanylpropanoic acid?
2-(cyclopropylamino)-3-pyrimidin-4-ylsulfanylpropanoic acid has a molecular weight of 239.30 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-3-pyrimidin-4-ylsulfanylpropanoic acid is sourced from PubChem (CID 63696799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).