2'-amino-6-bromo-2-(5-methoxy-5-methylhexan-3-yl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one

C20H28BrN3O3 — CID 143944410

IUPAC2'-amino-6-bromo-2-(5-methoxy-5-methylhexan-3-yl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one
SMILESCCC(CC(C)(C)OC)C1CC2(N=C(N)N(C)C2=O)c2cc(Br)ccc2O1
InChIInChI=1S/C20H28BrN3O3/c1-6-12(10-19(2,3)26-5)16-11-20(17(25)24(4)18(22)23-20)14-9-13(21)7-8-15(14)27-16/h7-9,12,16H,6,10-11H2,1-5H3,(H2,22,23)
InChIKeyNRPLJCCDPDPUHC-UHFFFAOYSA-N
MW438.37 g/mol
LogP3.42
Rot. Bonds5

About 2'-amino-6-bromo-2-(5-methoxy-5-methylhexan-3-yl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one

2'-amino-6-bromo-2-(5-methoxy-5-methylhexan-3-yl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one (PubChem CID 143944410) has the molecular formula C20H28BrN3O3 and a molecular weight of 438.37 g/mol. Its IUPAC name is 2'-amino-6-bromo-2-(5-methoxy-5-methylhexan-3-yl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one.

Molecular Properties

Compound Name2'-amino-6-bromo-2-(5-methoxy-5-methylhexan-3-yl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one
PubChem CID143944410
Molecular FormulaC20H28BrN3O3
Molecular Weight438.37 g/mol
Exact Mass437.13
IUPAC Name2'-amino-6-bromo-2-(5-methoxy-5-methylhexan-3-yl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one
SMILESCCC(CC(C)(C)OC)C1CC2(N=C(N)N(C)C2=O)c2cc(Br)ccc2O1
InChIInChI=1S/C20H28BrN3O3/c1-6-12(10-19(2,3)26-5)16-11-20(17(25)24(4)18(22)23-20)14-9-13(21)7-8-15(14)27-16/h7-9,12,16H,6,10-11H2,1-5H3,(H2,22,23)
InChIKeyNRPLJCCDPDPUHC-UHFFFAOYSA-N
XLogP3.42
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.37
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,4S)-2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;(2S,4S)-2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;6-bromo-3'-methyl-2'-methylsulfanyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one
CID 159265357
2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;(3-propanoylphenyl)boronic acid
CID 123873643
CID 58424261
CID 58424261
2'-amino-6-bromo-2-(3-chlorophenyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;6-bromo-2-(3-chlorophenyl)-3'-methyl-2'-methylsulfanylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one
CID 160847081
(2S,4S)-2'-amino-6-(3,4-dimethoxyphenyl)-3'-methyl-2-(propoxymethyl)spiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one
CID 143944297
2'-amino-6-(3-chloro-5-fluorophenyl)-2-(2-methoxybutyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one
CID 123916222
(2S,4S)-2'-amino-2-(3-methoxypropyl)-3'-methyl-6-[3-(trifluoromethyl)phenyl]spiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one
CID 70236220
CID 70220421
CID 70220421
2'-amino-6-bromo-2-(3-methoxyphenyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;2'-amino-6-(3-isocyanophenyl)-2-(3-methoxyphenyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;(3-isocyanophenyl)boronic acid
CID 160924595
(2R,4S)-2'-amino-6-(6-chloro-2-pyridinyl)-2-(3-methoxypropyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one
CID 143944483
2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;2-(2'-amino-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)benzonitrile;(2-cyanophenyl)boronic acid
CID 159883497
3-[2'-amino-1'-methyl-5'-oxo-2-(propoxymethyl)spiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]-4-methylbenzonitrile
CID 143944294

Frequently Asked Questions

What is the IUPAC name of 2'-amino-6-bromo-2-(5-methoxy-5-methylhexan-3-yl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one?
The IUPAC name of 2'-amino-6-bromo-2-(5-methoxy-5-methylhexan-3-yl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one (CID 143944410) is 2'-amino-6-bromo-2-(5-methoxy-5-methylhexan-3-yl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one.
What is the SMILES notation for 2'-amino-6-bromo-2-(5-methoxy-5-methylhexan-3-yl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one?
The canonical SMILES for 2'-amino-6-bromo-2-(5-methoxy-5-methylhexan-3-yl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one is CCC(CC(C)(C)OC)C1CC2(N=C(N)N(C)C2=O)c2cc(Br)ccc2O1.
What is the InChIKey of 2'-amino-6-bromo-2-(5-methoxy-5-methylhexan-3-yl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one?
The InChIKey is NRPLJCCDPDPUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrN3O3/c1-6-12(10-19(2,3)26-5)16-11-20(17(25)24(4)18(22)23-20)14-9-13(21)7-8-15(14)27-16/h7-9,12,16H,6,10-11H2,1-5H3,(H2,22,23).
What are the key properties of 2'-amino-6-bromo-2-(5-methoxy-5-methylhexan-3-yl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one?
2'-amino-6-bromo-2-(5-methoxy-5-methylhexan-3-yl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one has a molecular weight of 438.37 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-amino-6-bromo-2-(5-methoxy-5-methylhexan-3-yl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one is sourced from PubChem (CID 143944410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).