2-[3-chloro-4-(dimethylamino)-9-oxo-6-pyrazin-2-ylacridin-10-yl]acetic acid

C21H17ClN4O3 — CID 155297629

IUPAC2-[3-chloro-4-(dimethylamino)-9-oxo-6-pyrazin-2-ylacridin-10-yl]acetic acid
SMILESCN(C)c1c(Cl)ccc2c(=O)c3ccc(-c4cnccn4)cc3n(CC(=O)O)c12
InChIInChI=1S/C21H17ClN4O3/c1-25(2)20-15(22)6-5-14-19(20)26(11-18(27)28)17-9-12(3-4-13(17)21(14)29)16-10-23-7-8-24-16/h3-10H,11H2,1-2H3,(H,27,28)
InChIKeyTXDOMSDIXTZDRG-UHFFFAOYSA-N
MW408.85 g/mol
LogP3.42
Rot. Bonds4

About 2-[3-chloro-4-(dimethylamino)-9-oxo-6-pyrazin-2-ylacridin-10-yl]acetic acid

2-[3-chloro-4-(dimethylamino)-9-oxo-6-pyrazin-2-ylacridin-10-yl]acetic acid (PubChem CID 155297629) has the molecular formula C21H17ClN4O3 and a molecular weight of 408.85 g/mol. Its IUPAC name is 2-[3-chloro-4-(dimethylamino)-9-oxo-6-pyrazin-2-ylacridin-10-yl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-4-(dimethylamino)-9-oxo-6-pyrazin-2-ylacridin-10-yl]acetic acid
PubChem CID155297629
Molecular FormulaC21H17ClN4O3
Molecular Weight408.85 g/mol
Exact Mass408.10
IUPAC Name2-[3-chloro-4-(dimethylamino)-9-oxo-6-pyrazin-2-ylacridin-10-yl]acetic acid
SMILESCN(C)c1c(Cl)ccc2c(=O)c3ccc(-c4cnccn4)cc3n(CC(=O)O)c12
InChIInChI=1S/C21H17ClN4O3/c1-25(2)20-15(22)6-5-14-19(20)26(11-18(27)28)17-9-12(3-4-13(17)21(14)29)16-10-23-7-8-24-16/h3-10H,11H2,1-2H3,(H,27,28)
InChIKeyTXDOMSDIXTZDRG-UHFFFAOYSA-N
XLogP3.42
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.85
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(dimethylamino)-9-oxo-6-pyrazin-2-ylacridin-10-yl]acetic acid?
The IUPAC name of 2-[3-chloro-4-(dimethylamino)-9-oxo-6-pyrazin-2-ylacridin-10-yl]acetic acid (CID 155297629) is 2-[3-chloro-4-(dimethylamino)-9-oxo-6-pyrazin-2-ylacridin-10-yl]acetic acid.
What is the SMILES notation for 2-[3-chloro-4-(dimethylamino)-9-oxo-6-pyrazin-2-ylacridin-10-yl]acetic acid?
The canonical SMILES for 2-[3-chloro-4-(dimethylamino)-9-oxo-6-pyrazin-2-ylacridin-10-yl]acetic acid is CN(C)c1c(Cl)ccc2c(=O)c3ccc(-c4cnccn4)cc3n(CC(=O)O)c12.
What is the InChIKey of 2-[3-chloro-4-(dimethylamino)-9-oxo-6-pyrazin-2-ylacridin-10-yl]acetic acid?
The InChIKey is TXDOMSDIXTZDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O3/c1-25(2)20-15(22)6-5-14-19(20)26(11-18(27)28)17-9-12(3-4-13(17)21(14)29)16-10-23-7-8-24-16/h3-10H,11H2,1-2H3,(H,27,28).
What are the key properties of 2-[3-chloro-4-(dimethylamino)-9-oxo-6-pyrazin-2-ylacridin-10-yl]acetic acid?
2-[3-chloro-4-(dimethylamino)-9-oxo-6-pyrazin-2-ylacridin-10-yl]acetic acid has a molecular weight of 408.85 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(dimethylamino)-9-oxo-6-pyrazin-2-ylacridin-10-yl]acetic acid is sourced from PubChem (CID 155297629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).