2'-amino-6-bromo-2-[(4-methoxyphenyl)methyl]-2,3'-dimethylspiro[3H-pyrano[2,3-c]pyridine-4,5'-imidazole]-4'-one

C20H21BrN4O3 — CID 87319579

IUPAC2'-amino-6-bromo-2-[(4-methoxyphenyl)methyl]-2,3'-dimethylspiro[3H-pyrano[2,3-c]pyridine-4,5'-imidazole]-4'-one
SMILESCOc1ccc(CC2(C)CC3(N=C(N)N(C)C3=O)c3cc(Br)ncc3O2)cc1
InChIInChI=1S/C20H21BrN4O3/c1-19(9-12-4-6-13(27-3)7-5-12)11-20(17(26)25(2)18(22)24-20)14-8-16(21)23-10-15(14)28-19/h4-8,10H,9,11H2,1-3H3,(H2,22,24)
InChIKeySGHGKKOLPQQRRU-UHFFFAOYSA-N
MW445.32 g/mol
LogP2.62
Rot. Bonds3

About 2'-amino-6-bromo-2-[(4-methoxyphenyl)methyl]-2,3'-dimethylspiro[3H-pyrano[2,3-c]pyridine-4,5'-imidazole]-4'-one

2'-amino-6-bromo-2-[(4-methoxyphenyl)methyl]-2,3'-dimethylspiro[3H-pyrano[2,3-c]pyridine-4,5'-imidazole]-4'-one (PubChem CID 87319579) has the molecular formula C20H21BrN4O3 and a molecular weight of 445.32 g/mol. Its IUPAC name is 2'-amino-6-bromo-2-[(4-methoxyphenyl)methyl]-2,3'-dimethylspiro[3H-pyrano[2,3-c]pyridine-4,5'-imidazole]-4'-one.

Molecular Properties

Compound Name2'-amino-6-bromo-2-[(4-methoxyphenyl)methyl]-2,3'-dimethylspiro[3H-pyrano[2,3-c]pyridine-4,5'-imidazole]-4'-one
PubChem CID87319579
Molecular FormulaC20H21BrN4O3
Molecular Weight445.32 g/mol
Exact Mass444.08
IUPAC Name2'-amino-6-bromo-2-[(4-methoxyphenyl)methyl]-2,3'-dimethylspiro[3H-pyrano[2,3-c]pyridine-4,5'-imidazole]-4'-one
SMILESCOc1ccc(CC2(C)CC3(N=C(N)N(C)C3=O)c3cc(Br)ncc3O2)cc1
InChIInChI=1S/C20H21BrN4O3/c1-19(9-12-4-6-13(27-3)7-5-12)11-20(17(26)25(2)18(22)24-20)14-8-16(21)23-10-15(14)28-19/h4-8,10H,9,11H2,1-3H3,(H2,22,24)
InChIKeySGHGKKOLPQQRRU-UHFFFAOYSA-N
XLogP2.62
TPSA90.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.32
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2'-amino-6-bromo-2-[(4-methoxyphenyl)methyl]-2,3'-dimethylspiro[3H-pyrano[2,3-c]pyridine-4,5'-imidazole]-4'-one?
The IUPAC name of 2'-amino-6-bromo-2-[(4-methoxyphenyl)methyl]-2,3'-dimethylspiro[3H-pyrano[2,3-c]pyridine-4,5'-imidazole]-4'-one (CID 87319579) is 2'-amino-6-bromo-2-[(4-methoxyphenyl)methyl]-2,3'-dimethylspiro[3H-pyrano[2,3-c]pyridine-4,5'-imidazole]-4'-one.
What is the SMILES notation for 2'-amino-6-bromo-2-[(4-methoxyphenyl)methyl]-2,3'-dimethylspiro[3H-pyrano[2,3-c]pyridine-4,5'-imidazole]-4'-one?
The canonical SMILES for 2'-amino-6-bromo-2-[(4-methoxyphenyl)methyl]-2,3'-dimethylspiro[3H-pyrano[2,3-c]pyridine-4,5'-imidazole]-4'-one is COc1ccc(CC2(C)CC3(N=C(N)N(C)C3=O)c3cc(Br)ncc3O2)cc1.
What is the InChIKey of 2'-amino-6-bromo-2-[(4-methoxyphenyl)methyl]-2,3'-dimethylspiro[3H-pyrano[2,3-c]pyridine-4,5'-imidazole]-4'-one?
The InChIKey is SGHGKKOLPQQRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O3/c1-19(9-12-4-6-13(27-3)7-5-12)11-20(17(26)25(2)18(22)24-20)14-8-16(21)23-10-15(14)28-19/h4-8,10H,9,11H2,1-3H3,(H2,22,24).
What are the key properties of 2'-amino-6-bromo-2-[(4-methoxyphenyl)methyl]-2,3'-dimethylspiro[3H-pyrano[2,3-c]pyridine-4,5'-imidazole]-4'-one?
2'-amino-6-bromo-2-[(4-methoxyphenyl)methyl]-2,3'-dimethylspiro[3H-pyrano[2,3-c]pyridine-4,5'-imidazole]-4'-one has a molecular weight of 445.32 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-amino-6-bromo-2-[(4-methoxyphenyl)methyl]-2,3'-dimethylspiro[3H-pyrano[2,3-c]pyridine-4,5'-imidazole]-4'-one is sourced from PubChem (CID 87319579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).