2-(3-aminoanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one

C18H14N6O3 — CID 118918549

IUPAC2-(3-aminoanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one
SMILESCn1c(=O)c2cc([N+](=O)[O-])ccc2c2nc(Nc3cccc(N)c3)ncc21
InChIInChI=1S/C18H14N6O3/c1-23-15-9-20-18(21-11-4-2-3-10(19)7-11)22-16(15)13-6-5-12(24(26)27)8-14(13)17(23)25/h2-9H,19H2,1H3,(H,20,21,22)
InChIKeyXOIUSLPZWWBPNY-UHFFFAOYSA-N
MW362.35 g/mol
LogP2.72
Rot. Bonds3

About 2-(3-aminoanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one

2-(3-aminoanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one (PubChem CID 118918549) has the molecular formula C18H14N6O3 and a molecular weight of 362.35 g/mol. Its IUPAC name is 2-(3-aminoanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one.

Molecular Properties

Compound Name2-(3-aminoanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one
PubChem CID118918549
Molecular FormulaC18H14N6O3
Molecular Weight362.35 g/mol
Exact Mass362.11
IUPAC Name2-(3-aminoanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one
SMILESCn1c(=O)c2cc([N+](=O)[O-])ccc2c2nc(Nc3cccc(N)c3)ncc21
InChIInChI=1S/C18H14N6O3/c1-23-15-9-20-18(21-11-4-2-3-10(19)7-11)22-16(15)13-6-5-12(24(26)27)8-14(13)17(23)25/h2-9H,19H2,1H3,(H,20,21,22)
InChIKeyXOIUSLPZWWBPNY-UHFFFAOYSA-N
XLogP2.72
TPSA128.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-(3-aminoanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one?
The IUPAC name of 2-(3-aminoanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one (CID 118918549) is 2-(3-aminoanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one.
What is the SMILES notation for 2-(3-aminoanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one?
The canonical SMILES for 2-(3-aminoanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one is Cn1c(=O)c2cc([N+](=O)[O-])ccc2c2nc(Nc3cccc(N)c3)ncc21.
What is the InChIKey of 2-(3-aminoanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one?
The InChIKey is XOIUSLPZWWBPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O3/c1-23-15-9-20-18(21-11-4-2-3-10(19)7-11)22-16(15)13-6-5-12(24(26)27)8-14(13)17(23)25/h2-9H,19H2,1H3,(H,20,21,22).
What are the key properties of 2-(3-aminoanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one?
2-(3-aminoanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one has a molecular weight of 362.35 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one is sourced from PubChem (CID 118918549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).