2-amino-4-(2-bromo-4,5-dimethoxyphenyl)-8-ethenyl-7-(methylamino)-4H-chromene-3-carbonitrile

C21H20BrN3O3 — CID 10203731

IUPAC2-amino-4-(2-bromo-4,5-dimethoxyphenyl)-8-ethenyl-7-(methylamino)-4H-chromene-3-carbonitrile
SMILESC=Cc1c(NC)ccc2c1OC(N)=C(C#N)C2c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C21H20BrN3O3/c1-5-11-16(25-2)7-6-12-19(14(10-23)21(24)28-20(11)12)13-8-17(26-3)18(27-4)9-15(13)22/h5-9,19,25H,1,24H2,2-4H3
InChIKeyLABNQJAXHMVRPS-UHFFFAOYSA-N
MW442.31 g/mol
LogP4.37
Rot. Bonds5

About 2-amino-4-(2-bromo-4,5-dimethoxyphenyl)-8-ethenyl-7-(methylamino)-4H-chromene-3-carbonitrile

2-amino-4-(2-bromo-4,5-dimethoxyphenyl)-8-ethenyl-7-(methylamino)-4H-chromene-3-carbonitrile (PubChem CID 10203731) has the molecular formula C21H20BrN3O3 and a molecular weight of 442.31 g/mol. Its IUPAC name is 2-amino-4-(2-bromo-4,5-dimethoxyphenyl)-8-ethenyl-7-(methylamino)-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(2-bromo-4,5-dimethoxyphenyl)-8-ethenyl-7-(methylamino)-4H-chromene-3-carbonitrile
PubChem CID10203731
Molecular FormulaC21H20BrN3O3
Molecular Weight442.31 g/mol
Exact Mass441.07
IUPAC Name2-amino-4-(2-bromo-4,5-dimethoxyphenyl)-8-ethenyl-7-(methylamino)-4H-chromene-3-carbonitrile
SMILESC=Cc1c(NC)ccc2c1OC(N)=C(C#N)C2c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C21H20BrN3O3/c1-5-11-16(25-2)7-6-12-19(14(10-23)21(24)28-20(11)12)13-8-17(26-3)18(27-4)9-15(13)22/h5-9,19,25H,1,24H2,2-4H3
InChIKeyLABNQJAXHMVRPS-UHFFFAOYSA-N
XLogP4.37
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.31
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-amino-3-[[2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]amino]-3-oxopropyl] acetate
CID 59704207
3,9-diamino-1,7-bis(2,3-dimethoxyphenyl)-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarbonitrile
CID 162788079
(4S)-2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 1281946
(4S)-2,7-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile
CID 51688662
(4R)-2-amino-4-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126138335
(2S)-2,6-diamino-N-[2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]hexanamide
CID 143605920
6-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-tert-butyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2946555
(4S)-6-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-tert-butyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2197057
[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
2-amino-4-(3,4,5-trimethoxyphenyl)-4,7-dihydropyrano[2,3-e]indole-3-carbonitrile
CID 16738445
(4R)-2-amino-4-(2,3-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 1378092
ethyl 6-amino-4-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3442471

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-bromo-4,5-dimethoxyphenyl)-8-ethenyl-7-(methylamino)-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(2-bromo-4,5-dimethoxyphenyl)-8-ethenyl-7-(methylamino)-4H-chromene-3-carbonitrile (CID 10203731) is 2-amino-4-(2-bromo-4,5-dimethoxyphenyl)-8-ethenyl-7-(methylamino)-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(2-bromo-4,5-dimethoxyphenyl)-8-ethenyl-7-(methylamino)-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(2-bromo-4,5-dimethoxyphenyl)-8-ethenyl-7-(methylamino)-4H-chromene-3-carbonitrile is C=Cc1c(NC)ccc2c1OC(N)=C(C#N)C2c1cc(OC)c(OC)cc1Br.
What is the InChIKey of 2-amino-4-(2-bromo-4,5-dimethoxyphenyl)-8-ethenyl-7-(methylamino)-4H-chromene-3-carbonitrile?
The InChIKey is LABNQJAXHMVRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O3/c1-5-11-16(25-2)7-6-12-19(14(10-23)21(24)28-20(11)12)13-8-17(26-3)18(27-4)9-15(13)22/h5-9,19,25H,1,24H2,2-4H3.
What are the key properties of 2-amino-4-(2-bromo-4,5-dimethoxyphenyl)-8-ethenyl-7-(methylamino)-4H-chromene-3-carbonitrile?
2-amino-4-(2-bromo-4,5-dimethoxyphenyl)-8-ethenyl-7-(methylamino)-4H-chromene-3-carbonitrile has a molecular weight of 442.31 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-bromo-4,5-dimethoxyphenyl)-8-ethenyl-7-(methylamino)-4H-chromene-3-carbonitrile is sourced from PubChem (CID 10203731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).