2-amino-N-[8-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-2-imino-3,4-dihydrochromen-7-yl]acetamide

C20H20BrN5O4 — CID 91288235

IUPAC2-amino-N-[8-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-2-imino-3,4-dihydrochromen-7-yl]acetamide
SMILES[H]/N=C1\Oc2c(ccc(NC(=O)CN)c2N)C(c2cc(Br)c(OC)c(OC)c2)C1C#N
InChIInChI=1S/C20H20BrN5O4/c1-28-14-6-9(5-12(21)19(14)29-2)16-10-3-4-13(26-15(27)8-23)17(24)18(10)30-20(25)11(16)7-22/h3-6,11,16,25H,8,23-24H2,1-2H3,(H,26,27)/b25-20-
InChIKeyRUPCNRNUJWJXTB-QQTULTPQSA-N
MW474.32 g/mol
LogP2.59
Rot. Bonds5

About 2-amino-N-[8-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-2-imino-3,4-dihydrochromen-7-yl]acetamide

2-amino-N-[8-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-2-imino-3,4-dihydrochromen-7-yl]acetamide (PubChem CID 91288235) has the molecular formula C20H20BrN5O4 and a molecular weight of 474.32 g/mol. Its IUPAC name is 2-amino-N-[8-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-2-imino-3,4-dihydrochromen-7-yl]acetamide.

Molecular Properties

Compound Name2-amino-N-[8-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-2-imino-3,4-dihydrochromen-7-yl]acetamide
PubChem CID91288235
Molecular FormulaC20H20BrN5O4
Molecular Weight474.32 g/mol
Exact Mass473.07
IUPAC Name2-amino-N-[8-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-2-imino-3,4-dihydrochromen-7-yl]acetamide
SMILES[H]/N=C1\Oc2c(ccc(NC(=O)CN)c2N)C(c2cc(Br)c(OC)c(OC)c2)C1C#N
InChIInChI=1S/C20H20BrN5O4/c1-28-14-6-9(5-12(21)19(14)29-2)16-10-3-4-13(26-15(27)8-23)17(24)18(10)30-20(25)11(16)7-22/h3-6,11,16,25H,8,23-24H2,1-2H3,(H,26,27)/b25-20-
InChIKeyRUPCNRNUJWJXTB-QQTULTPQSA-N
XLogP2.59
TPSA156.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.32
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

7-amino-4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-3,4-dihydrochromene-3-carbonitrile
CID 91485763
4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-9-(methylamino)-3,4-dihydropyrano[3,2-h]quinoline-3-carbonitrile
CID 123396295
4-(3-bromo-4,5-dimethoxyphenyl)-7-(ethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile
CID 91436368
4-(3-bromo-4,5-dimethoxyphenyl)-7-chloro-2-imino-3,4-dihydrochromene-3-carbonitrile
CID 91092291
4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-7-methyl-3,4,8,9-tetrahydropyrano[2,3-e]indole-3-carbonitrile
CID 91313764
4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-7-(oxiran-2-ylmethyl)-3,4-dihydropyrano[2,3-e]indole-3-carbonitrile
CID 91364777
(2S)-2,6-diamino-N-[2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]hexanamide
CID 143605920
[2-amino-3-[[2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]amino]-3-oxopropyl] acetate
CID 59704207
[1-[[(4R)-2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]amino]-3-(9H-fluoren-9-yl)-1-oxopropan-2-yl]carbamic acid
CID 67148511
N-[2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]-2-chloroacetamide
CID 10205969
4-(3-bromo-4-methoxyphenyl)-2-imino-6-methyl-5-oxo-3,4-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 91133130
ethyl (4R)-6-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1096082

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[8-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-2-imino-3,4-dihydrochromen-7-yl]acetamide?
The IUPAC name of 2-amino-N-[8-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-2-imino-3,4-dihydrochromen-7-yl]acetamide (CID 91288235) is 2-amino-N-[8-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-2-imino-3,4-dihydrochromen-7-yl]acetamide.
What is the SMILES notation for 2-amino-N-[8-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-2-imino-3,4-dihydrochromen-7-yl]acetamide?
The canonical SMILES for 2-amino-N-[8-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-2-imino-3,4-dihydrochromen-7-yl]acetamide is [H]/N=C1\Oc2c(ccc(NC(=O)CN)c2N)C(c2cc(Br)c(OC)c(OC)c2)C1C#N.
What is the InChIKey of 2-amino-N-[8-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-2-imino-3,4-dihydrochromen-7-yl]acetamide?
The InChIKey is RUPCNRNUJWJXTB-QQTULTPQSA-N. The full InChI is InChI=1S/C20H20BrN5O4/c1-28-14-6-9(5-12(21)19(14)29-2)16-10-3-4-13(26-15(27)8-23)17(24)18(10)30-20(25)11(16)7-22/h3-6,11,16,25H,8,23-24H2,1-2H3,(H,26,27)/b25-20-.
What are the key properties of 2-amino-N-[8-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-2-imino-3,4-dihydrochromen-7-yl]acetamide?
2-amino-N-[8-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-2-imino-3,4-dihydrochromen-7-yl]acetamide has a molecular weight of 474.32 g/mol, XLogP of 2.59, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[8-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-2-imino-3,4-dihydrochromen-7-yl]acetamide is sourced from PubChem (CID 91288235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).