3-[(9-methoxy-5-methyl-8-nitro-6-oxopyrimido[5,4-c]isoquinolin-2-yl)amino]benzonitrile

C20H14N6O4 — CID 118918621

IUPAC3-[(9-methoxy-5-methyl-8-nitro-6-oxopyrimido[5,4-c]isoquinolin-2-yl)amino]benzonitrile
SMILESCOc1cc2c(cc1[N+](=O)[O-])c(=O)n(C)c1cnc(Nc3cccc(C#N)c3)nc21
InChIInChI=1S/C20H14N6O4/c1-25-16-10-22-20(23-12-5-3-4-11(6-12)9-21)24-18(16)13-8-17(30-2)15(26(28)29)7-14(13)19(25)27/h3-8,10H,1-2H3,(H,22,23,24)
InChIKeyNHPSTEFFXQXTNN-UHFFFAOYSA-N
MW402.37 g/mol
LogP3.01
Rot. Bonds4

About 3-[(9-methoxy-5-methyl-8-nitro-6-oxopyrimido[5,4-c]isoquinolin-2-yl)amino]benzonitrile

3-[(9-methoxy-5-methyl-8-nitro-6-oxopyrimido[5,4-c]isoquinolin-2-yl)amino]benzonitrile (PubChem CID 118918621) has the molecular formula C20H14N6O4 and a molecular weight of 402.37 g/mol. Its IUPAC name is 3-[(9-methoxy-5-methyl-8-nitro-6-oxopyrimido[5,4-c]isoquinolin-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-[(9-methoxy-5-methyl-8-nitro-6-oxopyrimido[5,4-c]isoquinolin-2-yl)amino]benzonitrile
PubChem CID118918621
Molecular FormulaC20H14N6O4
Molecular Weight402.37 g/mol
Exact Mass402.11
IUPAC Name3-[(9-methoxy-5-methyl-8-nitro-6-oxopyrimido[5,4-c]isoquinolin-2-yl)amino]benzonitrile
SMILESCOc1cc2c(cc1[N+](=O)[O-])c(=O)n(C)c1cnc(Nc3cccc(C#N)c3)nc21
InChIInChI=1S/C20H14N6O4/c1-25-16-10-22-20(23-12-5-3-4-11(6-12)9-21)24-18(16)13-8-17(30-2)15(26(28)29)7-14(13)19(25)27/h3-8,10H,1-2H3,(H,22,23,24)
InChIKeyNHPSTEFFXQXTNN-UHFFFAOYSA-N
XLogP3.01
TPSA135.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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'}

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Related Compounds

2-(3-aminoanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one
CID 118918549
8-amino-2-(5-amino-2-fluoroanilino)-5-methylpyrimido[5,4-c]isoquinolin-6-one;8-amino-2-(3-amino-5-methoxyanilino)-9-methoxy-5-methylpyrimido[5,4-c]isoquinolin-6-one;8-amino-2-(3-amino-5-methoxyanilino)-5-methylpyrimido[5,4-c]isoquinolin-6-one;2-(5-amino-2-fluoroanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one;2-(3-amino-5-methoxyanilino)-9-methoxy-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one;2-(3-amino-5-methoxyanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one
CID 158418859
2-(3-amino-5-methoxyanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one
CID 118918643
[2-(3-cyanoanilino)-5-nitropyrimidin-4-yl] thiocyanate
CID 21080669
N-(3-ethynylphenyl)-6,7-dimethoxyquinazolin-2-amine
CID 150674424
2-N-(3-ethynylphenyl)-4-N-methyl-5-nitropyrimidine-2,4-diamine
CID 21077481
7-methoxy-6-nitroquinoline-3-carbonitrile
CID 57156619
4-(3-ethynylanilino)-7-(1-methylpiperidin-4-yl)oxy-6-nitroquinoline-3-carbonitrile
CID 89496418
N-(3-chlorophenyl)-4-(4-methoxy-3-nitrophenyl)pyrimidin-2-amine
CID 10247713
7-chloro-N-(3-ethynylphenyl)-6-nitroquinazolin-4-amine;N-(3-ethynylphenyl)-7-methoxy-6-nitroquinazolin-4-amine;hydrochloride
CID 158470412
3-[[5-fluoro-4-[methyl-(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]benzonitrile
CID 68665363
2-(3-cyanoanilino)-N-(2-methoxy-5-methylphenyl)pyrimidine-5-carboxamide
CID 109269822

Frequently Asked Questions

What is the IUPAC name of 3-[(9-methoxy-5-methyl-8-nitro-6-oxopyrimido[5,4-c]isoquinolin-2-yl)amino]benzonitrile?
The IUPAC name of 3-[(9-methoxy-5-methyl-8-nitro-6-oxopyrimido[5,4-c]isoquinolin-2-yl)amino]benzonitrile (CID 118918621) is 3-[(9-methoxy-5-methyl-8-nitro-6-oxopyrimido[5,4-c]isoquinolin-2-yl)amino]benzonitrile.
What is the SMILES notation for 3-[(9-methoxy-5-methyl-8-nitro-6-oxopyrimido[5,4-c]isoquinolin-2-yl)amino]benzonitrile?
The canonical SMILES for 3-[(9-methoxy-5-methyl-8-nitro-6-oxopyrimido[5,4-c]isoquinolin-2-yl)amino]benzonitrile is COc1cc2c(cc1[N+](=O)[O-])c(=O)n(C)c1cnc(Nc3cccc(C#N)c3)nc21.
What is the InChIKey of 3-[(9-methoxy-5-methyl-8-nitro-6-oxopyrimido[5,4-c]isoquinolin-2-yl)amino]benzonitrile?
The InChIKey is NHPSTEFFXQXTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N6O4/c1-25-16-10-22-20(23-12-5-3-4-11(6-12)9-21)24-18(16)13-8-17(30-2)15(26(28)29)7-14(13)19(25)27/h3-8,10H,1-2H3,(H,22,23,24).
What are the key properties of 3-[(9-methoxy-5-methyl-8-nitro-6-oxopyrimido[5,4-c]isoquinolin-2-yl)amino]benzonitrile?
3-[(9-methoxy-5-methyl-8-nitro-6-oxopyrimido[5,4-c]isoquinolin-2-yl)amino]benzonitrile has a molecular weight of 402.37 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(9-methoxy-5-methyl-8-nitro-6-oxopyrimido[5,4-c]isoquinolin-2-yl)amino]benzonitrile is sourced from PubChem (CID 118918621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).