2-[6-chloro-3-[(dimethylamino)methyl-(2-phenylethyl)amino]-2-oxopyrazin-1-yl]acetic acid

C17H21ClN4O3 — CID 22185116

IUPAC2-[6-chloro-3-[(dimethylamino)methyl-(2-phenylethyl)amino]-2-oxopyrazin-1-yl]acetic acid
SMILESCN(C)CN(CCc1ccccc1)c1ncc(Cl)n(CC(=O)O)c1=O
InChIInChI=1S/C17H21ClN4O3/c1-20(2)12-21(9-8-13-6-4-3-5-7-13)16-17(25)22(11-15(23)24)14(18)10-19-16/h3-7,10H,8-9,11-12H2,1-2H3,(H,23,24)
InChIKeyJWZVTOCYAAPTPU-UHFFFAOYSA-N
MW364.83 g/mol
LogP1.55
Rot. Bonds8

About 2-[6-chloro-3-[(dimethylamino)methyl-(2-phenylethyl)amino]-2-oxopyrazin-1-yl]acetic acid

2-[6-chloro-3-[(dimethylamino)methyl-(2-phenylethyl)amino]-2-oxopyrazin-1-yl]acetic acid (PubChem CID 22185116) has the molecular formula C17H21ClN4O3 and a molecular weight of 364.83 g/mol. Its IUPAC name is 2-[6-chloro-3-[(dimethylamino)methyl-(2-phenylethyl)amino]-2-oxopyrazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-3-[(dimethylamino)methyl-(2-phenylethyl)amino]-2-oxopyrazin-1-yl]acetic acid
PubChem CID22185116
Molecular FormulaC17H21ClN4O3
Molecular Weight364.83 g/mol
Exact Mass364.13
IUPAC Name2-[6-chloro-3-[(dimethylamino)methyl-(2-phenylethyl)amino]-2-oxopyrazin-1-yl]acetic acid
SMILESCN(C)CN(CCc1ccccc1)c1ncc(Cl)n(CC(=O)O)c1=O
InChIInChI=1S/C17H21ClN4O3/c1-20(2)12-21(9-8-13-6-4-3-5-7-13)16-17(25)22(11-15(23)24)14(18)10-19-16/h3-7,10H,8-9,11-12H2,1-2H3,(H,23,24)
InChIKeyJWZVTOCYAAPTPU-UHFFFAOYSA-N
XLogP1.55
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-3-[(dimethylamino)methyl-(2-phenylethyl)amino]-2-oxopyrazin-1-yl]acetic acid?
The IUPAC name of 2-[6-chloro-3-[(dimethylamino)methyl-(2-phenylethyl)amino]-2-oxopyrazin-1-yl]acetic acid (CID 22185116) is 2-[6-chloro-3-[(dimethylamino)methyl-(2-phenylethyl)amino]-2-oxopyrazin-1-yl]acetic acid.
What is the SMILES notation for 2-[6-chloro-3-[(dimethylamino)methyl-(2-phenylethyl)amino]-2-oxopyrazin-1-yl]acetic acid?
The canonical SMILES for 2-[6-chloro-3-[(dimethylamino)methyl-(2-phenylethyl)amino]-2-oxopyrazin-1-yl]acetic acid is CN(C)CN(CCc1ccccc1)c1ncc(Cl)n(CC(=O)O)c1=O.
What is the InChIKey of 2-[6-chloro-3-[(dimethylamino)methyl-(2-phenylethyl)amino]-2-oxopyrazin-1-yl]acetic acid?
The InChIKey is JWZVTOCYAAPTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O3/c1-20(2)12-21(9-8-13-6-4-3-5-7-13)16-17(25)22(11-15(23)24)14(18)10-19-16/h3-7,10H,8-9,11-12H2,1-2H3,(H,23,24).
What are the key properties of 2-[6-chloro-3-[(dimethylamino)methyl-(2-phenylethyl)amino]-2-oxopyrazin-1-yl]acetic acid?
2-[6-chloro-3-[(dimethylamino)methyl-(2-phenylethyl)amino]-2-oxopyrazin-1-yl]acetic acid has a molecular weight of 364.83 g/mol, XLogP of 1.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-3-[(dimethylamino)methyl-(2-phenylethyl)amino]-2-oxopyrazin-1-yl]acetic acid is sourced from PubChem (CID 22185116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).