2-[(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)amino]-5-nitrobenzonitrile

C18H12N6O3 — CID 3750166

IUPAC2-[(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)amino]-5-nitrobenzonitrile
SMILESCOc1ccc2[nH]c3c(Nc4ccc([N+](=O)[O-])cc4C#N)ncnc3c2c1
InChIInChI=1S/C18H12N6O3/c1-27-12-3-5-15-13(7-12)16-17(22-15)18(21-9-20-16)23-14-4-2-11(24(25)26)6-10(14)8-19/h2-7,9,22H,1H3,(H,20,21,23)
InChIKeyANYKICKVRYXMTD-UHFFFAOYSA-N
MW360.33 g/mol
LogP3.64
Rot. Bonds4

About 2-[(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)amino]-5-nitrobenzonitrile

2-[(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)amino]-5-nitrobenzonitrile (PubChem CID 3750166) has the molecular formula C18H12N6O3 and a molecular weight of 360.33 g/mol. Its IUPAC name is 2-[(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)amino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)amino]-5-nitrobenzonitrile
PubChem CID3750166
Molecular FormulaC18H12N6O3
Molecular Weight360.33 g/mol
Exact Mass360.10
IUPAC Name2-[(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)amino]-5-nitrobenzonitrile
SMILESCOc1ccc2[nH]c3c(Nc4ccc([N+](=O)[O-])cc4C#N)ncnc3c2c1
InChIInChI=1S/C18H12N6O3/c1-27-12-3-5-15-13(7-12)16-17(22-15)18(21-9-20-16)23-14-4-2-11(24(25)26)6-10(14)8-19/h2-7,9,22H,1H3,(H,20,21,23)
InChIKeyANYKICKVRYXMTD-UHFFFAOYSA-N
XLogP3.64
TPSA129.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

9-methoxy-N-(4-methoxy-2-nitrophenyl)-5H-pyrimido[5,4-b]indol-4-amine
CID 3774931
N-(5-methoxy-2-methyl-4-nitrophenyl)-8-methyl-5H-pyrimido[5,4-b]indol-4-amine
CID 3791951
N-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-dimethylpropane-1,3-diamine
CID 3799067
2-[(6-methoxy-3-pyridinyl)amino]-5-nitrobenzonitrile
CID 9282965
4-N,6-N-bis(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23494751
1-[3-[(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)amino]propyl]pyrrolidin-2-one
CID 2022681
N-(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-dimethylethane-1,2-diamine
CID 943137
2-[(3-methyl-5-nitroimidazol-4-yl)amino]-5-nitrobenzonitrile
CID 3850275
5-bromo-2-[[5-methoxy-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile
CID 82713129
2-[[(1R)-1-(4-methoxyphenyl)propyl]amino]-5-nitrobenzonitrile
CID 9340089
6,7-dimethoxy-N-(2-methoxy-5-nitrophenyl)quinazolin-4-amine
CID 16876526
2-[4-(difluoromethoxy)anilino]-5-nitrobenzonitrile
CID 9311738

Frequently Asked Questions

What is the IUPAC name of 2-[(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)amino]-5-nitrobenzonitrile?
The IUPAC name of 2-[(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)amino]-5-nitrobenzonitrile (CID 3750166) is 2-[(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)amino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)amino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)amino]-5-nitrobenzonitrile is COc1ccc2[nH]c3c(Nc4ccc([N+](=O)[O-])cc4C#N)ncnc3c2c1.
What is the InChIKey of 2-[(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)amino]-5-nitrobenzonitrile?
The InChIKey is ANYKICKVRYXMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N6O3/c1-27-12-3-5-15-13(7-12)16-17(22-15)18(21-9-20-16)23-14-4-2-11(24(25)26)6-10(14)8-19/h2-7,9,22H,1H3,(H,20,21,23).
What are the key properties of 2-[(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)amino]-5-nitrobenzonitrile?
2-[(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)amino]-5-nitrobenzonitrile has a molecular weight of 360.33 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)amino]-5-nitrobenzonitrile is sourced from PubChem (CID 3750166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).