(2S)-1-[4-amino-6-(2,5-dichlorophenyl)-1,3,5-triazin-2-yl]pyrrolidine-2-carboxylic acid

C14H13Cl2N5O2 — CID 54206458

IUPAC(2S)-1-[4-amino-6-(2,5-dichlorophenyl)-1,3,5-triazin-2-yl]pyrrolidine-2-carboxylic acid
SMILESNc1nc(-c2cc(Cl)ccc2Cl)nc(N2CCC[C@H]2C(=O)O)n1
InChIInChI=1S/C14H13Cl2N5O2/c15-7-3-4-9(16)8(6-7)11-18-13(17)20-14(19-11)21-5-1-2-10(21)12(22)23/h3-4,6,10H,1-2,5H2,(H,22,23)(H2,17,18,19,20)/t10-/m0/s1
InChIKeyPSVASGJWLJVQOG-JTQLQIEISA-N
MW354.20 g/mol
LogP2.48
Rot. Bonds3

About (2S)-1-[4-amino-6-(2,5-dichlorophenyl)-1,3,5-triazin-2-yl]pyrrolidine-2-carboxylic acid

(2S)-1-[4-amino-6-(2,5-dichlorophenyl)-1,3,5-triazin-2-yl]pyrrolidine-2-carboxylic acid (PubChem CID 54206458) has the molecular formula C14H13Cl2N5O2 and a molecular weight of 354.20 g/mol. Its IUPAC name is (2S)-1-[4-amino-6-(2,5-dichlorophenyl)-1,3,5-triazin-2-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-amino-6-(2,5-dichlorophenyl)-1,3,5-triazin-2-yl]pyrrolidine-2-carboxylic acid
PubChem CID54206458
Molecular FormulaC14H13Cl2N5O2
Molecular Weight354.20 g/mol
Exact Mass353.04
IUPAC Name(2S)-1-[4-amino-6-(2,5-dichlorophenyl)-1,3,5-triazin-2-yl]pyrrolidine-2-carboxylic acid
SMILESNc1nc(-c2cc(Cl)ccc2Cl)nc(N2CCC[C@H]2C(=O)O)n1
InChIInChI=1S/C14H13Cl2N5O2/c15-7-3-4-9(16)8(6-7)11-18-13(17)20-14(19-11)21-5-1-2-10(21)12(22)23/h3-4,6,10H,1-2,5H2,(H,22,23)(H2,17,18,19,20)/t10-/m0/s1
InChIKeyPSVASGJWLJVQOG-JTQLQIEISA-N
XLogP2.48
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-amino-6-(2,5-dichlorophenyl)-1,3,5-triazin-2-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-amino-6-(2,5-dichlorophenyl)-1,3,5-triazin-2-yl]pyrrolidine-2-carboxylic acid (CID 54206458) is (2S)-1-[4-amino-6-(2,5-dichlorophenyl)-1,3,5-triazin-2-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-amino-6-(2,5-dichlorophenyl)-1,3,5-triazin-2-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-amino-6-(2,5-dichlorophenyl)-1,3,5-triazin-2-yl]pyrrolidine-2-carboxylic acid is Nc1nc(-c2cc(Cl)ccc2Cl)nc(N2CCC[C@H]2C(=O)O)n1.
What is the InChIKey of (2S)-1-[4-amino-6-(2,5-dichlorophenyl)-1,3,5-triazin-2-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is PSVASGJWLJVQOG-JTQLQIEISA-N. The full InChI is InChI=1S/C14H13Cl2N5O2/c15-7-3-4-9(16)8(6-7)11-18-13(17)20-14(19-11)21-5-1-2-10(21)12(22)23/h3-4,6,10H,1-2,5H2,(H,22,23)(H2,17,18,19,20)/t10-/m0/s1.
What are the key properties of (2S)-1-[4-amino-6-(2,5-dichlorophenyl)-1,3,5-triazin-2-yl]pyrrolidine-2-carboxylic acid?
(2S)-1-[4-amino-6-(2,5-dichlorophenyl)-1,3,5-triazin-2-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 354.20 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-amino-6-(2,5-dichlorophenyl)-1,3,5-triazin-2-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54206458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).