2-amino-4-(3-bromo-5-methoxyphenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile

C19H18BrN3O2 — CID 11406913

IUPAC2-amino-4-(3-bromo-5-methoxyphenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile
SMILESCOc1cc(Br)cc(C2C(C#N)=C(N)Oc3cc(N(C)C)ccc32)c1
InChIInChI=1S/C19H18BrN3O2/c1-23(2)13-4-5-15-17(9-13)25-19(22)16(10-21)18(15)11-6-12(20)8-14(7-11)24-3/h4-9,18H,22H2,1-3H3
InChIKeyMGMYNCVXSYXOEY-UHFFFAOYSA-N
MW400.28 g/mol
LogP3.74
Rot. Bonds3

About 2-amino-4-(3-bromo-5-methoxyphenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile

2-amino-4-(3-bromo-5-methoxyphenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile (PubChem CID 11406913) has the molecular formula C19H18BrN3O2 and a molecular weight of 400.28 g/mol. Its IUPAC name is 2-amino-4-(3-bromo-5-methoxyphenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-bromo-5-methoxyphenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile
PubChem CID11406913
Molecular FormulaC19H18BrN3O2
Molecular Weight400.28 g/mol
Exact Mass399.06
IUPAC Name2-amino-4-(3-bromo-5-methoxyphenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile
SMILESCOc1cc(Br)cc(C2C(C#N)=C(N)Oc3cc(N(C)C)ccc32)c1
InChIInChI=1S/C19H18BrN3O2/c1-23(2)13-4-5-15-17(9-13)25-19(22)16(10-21)18(15)11-6-12(20)8-14(7-11)24-3/h4-9,18H,22H2,1-3H3
InChIKeyMGMYNCVXSYXOEY-UHFFFAOYSA-N
XLogP3.74
TPSA71.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-7-(dimethylamino)-4-(3,4,5-trimethoxyphenyl)-4H-chromene-3-carbonitrile
CID 10156667
(4R)-2-amino-4-(3-bromo-4-methoxyphenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile
CID 1379836
(4R)-2-amino-4-(3,5-dimethoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 92974508
2-amino-4-[3,5-bis(phenylmethoxy)phenyl]-7-(dimethylamino)-4H-chromene-3-carbonitrile
CID 22395334
(4R)-2-amino-4-(3-chlorophenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile
CID 51524563
(4R)-2-amino-7-(dimethylamino)-4-(4-propan-2-ylphenyl)-4H-chromene-3-carbonitrile
CID 845730
2-amino-7-(dimethylamino)-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile
CID 2844718
(4R)-2-amino-4-(3-bromo-4-methoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 8613740
2-amino-7-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]-4H-chromene-3-carbonitrile
CID 3113922
(4R)-2-amino-4-(3-bromo-4-fluorophenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 8613732
2-amino-4-(2,6-difluorophenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile
CID 16762776
[3-[2-amino-3-cyano-7-(dimethylamino)-4H-chromen-4-yl]phenyl] 2-methylbutanoate
CID 10111042

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-bromo-5-methoxyphenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(3-bromo-5-methoxyphenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile (CID 11406913) is 2-amino-4-(3-bromo-5-methoxyphenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3-bromo-5-methoxyphenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3-bromo-5-methoxyphenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile is COc1cc(Br)cc(C2C(C#N)=C(N)Oc3cc(N(C)C)ccc32)c1.
What is the InChIKey of 2-amino-4-(3-bromo-5-methoxyphenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile?
The InChIKey is MGMYNCVXSYXOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O2/c1-23(2)13-4-5-15-17(9-13)25-19(22)16(10-21)18(15)11-6-12(20)8-14(7-11)24-3/h4-9,18H,22H2,1-3H3.
What are the key properties of 2-amino-4-(3-bromo-5-methoxyphenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile?
2-amino-4-(3-bromo-5-methoxyphenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile has a molecular weight of 400.28 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-bromo-5-methoxyphenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile is sourced from PubChem (CID 11406913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).