2-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]propanoic acid

C16H19N5O2S — CID 4767594

IUPAC2-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]propanoic acid
SMILESCC(Sc1nc(Nc2ccccc2)nc(N2CCCC2)n1)C(=O)O
InChIInChI=1S/C16H19N5O2S/c1-11(13(22)23)24-16-19-14(17-12-7-3-2-4-8-12)18-15(20-16)21-9-5-6-10-21/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,22,23)(H,17,18,19,20)
InChIKeyYLSIKIBYHXNSRH-UHFFFAOYSA-N
MW345.43 g/mol
LogP2.78
Rot. Bonds6

About 2-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]propanoic acid

2-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]propanoic acid (PubChem CID 4767594) has the molecular formula C16H19N5O2S and a molecular weight of 345.43 g/mol. Its IUPAC name is 2-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]propanoic acid
PubChem CID4767594
Molecular FormulaC16H19N5O2S
Molecular Weight345.43 g/mol
Exact Mass345.13
IUPAC Name2-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]propanoic acid
SMILESCC(Sc1nc(Nc2ccccc2)nc(N2CCCC2)n1)C(=O)O
InChIInChI=1S/C16H19N5O2S/c1-11(13(22)23)24-16-19-14(17-12-7-3-2-4-8-12)18-15(20-16)21-9-5-6-10-21/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,22,23)(H,17,18,19,20)
InChIKeyYLSIKIBYHXNSRH-UHFFFAOYSA-N
XLogP2.78
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]propanoic acid?
The IUPAC name of 2-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]propanoic acid (CID 4767594) is 2-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]propanoic acid?
The canonical SMILES for 2-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]propanoic acid is CC(Sc1nc(Nc2ccccc2)nc(N2CCCC2)n1)C(=O)O.
What is the InChIKey of 2-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]propanoic acid?
The InChIKey is YLSIKIBYHXNSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2S/c1-11(13(22)23)24-16-19-14(17-12-7-3-2-4-8-12)18-15(20-16)21-9-5-6-10-21/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,22,23)(H,17,18,19,20).
What are the key properties of 2-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]propanoic acid?
2-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]propanoic acid has a molecular weight of 345.43 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 4767594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).