3-[5-amino-6-[[(1R)-1-phenylethyl]amino]pyrazin-2-yl]-4-chlorobenzoic acid

C19H17ClN4O2 — CID 71677802

IUPAC3-[5-amino-6-[[(1R)-1-phenylethyl]amino]pyrazin-2-yl]-4-chlorobenzoic acid
SMILESC[C@@H](Nc1nc(-c2cc(C(=O)O)ccc2Cl)cnc1N)c1ccccc1
InChIInChI=1S/C19H17ClN4O2/c1-11(12-5-3-2-4-6-12)23-18-17(21)22-10-16(24-18)14-9-13(19(25)26)7-8-15(14)20/h2-11H,1H3,(H2,21,22)(H,23,24)(H,25,26)/t11-/m1/s1
InChIKeyNKUNTWSMUIPKSU-LLVKDONJSA-N
MW368.82 g/mol
LogP4.25
Rot. Bonds5

About 3-[5-amino-6-[[(1R)-1-phenylethyl]amino]pyrazin-2-yl]-4-chlorobenzoic acid

3-[5-amino-6-[[(1R)-1-phenylethyl]amino]pyrazin-2-yl]-4-chlorobenzoic acid (PubChem CID 71677802) has the molecular formula C19H17ClN4O2 and a molecular weight of 368.82 g/mol. Its IUPAC name is 3-[5-amino-6-[[(1R)-1-phenylethyl]amino]pyrazin-2-yl]-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-[5-amino-6-[[(1R)-1-phenylethyl]amino]pyrazin-2-yl]-4-chlorobenzoic acid
PubChem CID71677802
Molecular FormulaC19H17ClN4O2
Molecular Weight368.82 g/mol
Exact Mass368.10
IUPAC Name3-[5-amino-6-[[(1R)-1-phenylethyl]amino]pyrazin-2-yl]-4-chlorobenzoic acid
SMILESC[C@@H](Nc1nc(-c2cc(C(=O)O)ccc2Cl)cnc1N)c1ccccc1
InChIInChI=1S/C19H17ClN4O2/c1-11(12-5-3-2-4-6-12)23-18-17(21)22-10-16(24-18)14-9-13(19(25)26)7-8-15(14)20/h2-11H,1H3,(H2,21,22)(H,23,24)(H,25,26)/t11-/m1/s1
InChIKeyNKUNTWSMUIPKSU-LLVKDONJSA-N
XLogP4.25
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-6-[[(1R)-1-phenylethyl]amino]pyrazin-2-yl]-4-chlorobenzoic acid?
The IUPAC name of 3-[5-amino-6-[[(1R)-1-phenylethyl]amino]pyrazin-2-yl]-4-chlorobenzoic acid (CID 71677802) is 3-[5-amino-6-[[(1R)-1-phenylethyl]amino]pyrazin-2-yl]-4-chlorobenzoic acid.
What is the SMILES notation for 3-[5-amino-6-[[(1R)-1-phenylethyl]amino]pyrazin-2-yl]-4-chlorobenzoic acid?
The canonical SMILES for 3-[5-amino-6-[[(1R)-1-phenylethyl]amino]pyrazin-2-yl]-4-chlorobenzoic acid is C[C@@H](Nc1nc(-c2cc(C(=O)O)ccc2Cl)cnc1N)c1ccccc1.
What is the InChIKey of 3-[5-amino-6-[[(1R)-1-phenylethyl]amino]pyrazin-2-yl]-4-chlorobenzoic acid?
The InChIKey is NKUNTWSMUIPKSU-LLVKDONJSA-N. The full InChI is InChI=1S/C19H17ClN4O2/c1-11(12-5-3-2-4-6-12)23-18-17(21)22-10-16(24-18)14-9-13(19(25)26)7-8-15(14)20/h2-11H,1H3,(H2,21,22)(H,23,24)(H,25,26)/t11-/m1/s1.
What are the key properties of 3-[5-amino-6-[[(1R)-1-phenylethyl]amino]pyrazin-2-yl]-4-chlorobenzoic acid?
3-[5-amino-6-[[(1R)-1-phenylethyl]amino]pyrazin-2-yl]-4-chlorobenzoic acid has a molecular weight of 368.82 g/mol, XLogP of 4.25, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-6-[[(1R)-1-phenylethyl]amino]pyrazin-2-yl]-4-chlorobenzoic acid is sourced from PubChem (CID 71677802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).