7a-[(4-bromophenyl)methyl]-2-[2-chloro-6-(methylamino)-4-pyridinyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione

C19H18BrClN4O2 — CID 22479274

IUPAC7a-[(4-bromophenyl)methyl]-2-[2-chloro-6-(methylamino)-4-pyridinyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione
SMILESCNc1cc(N2C(=O)N3CCCC3(Cc3ccc(Br)cc3)C2=O)cc(Cl)n1
InChIInChI=1S/C19H18BrClN4O2/c1-22-16-10-14(9-15(21)23-16)25-17(26)19(7-2-8-24(19)18(25)27)11-12-3-5-13(20)6-4-12/h3-6,9-10H,2,7-8,11H2,1H3,(H,22,23)
InChIKeySMDVLRPGRKDTGM-UHFFFAOYSA-N
MW449.74 g/mol
LogP4.08
Rot. Bonds4

About 7a-[(4-bromophenyl)methyl]-2-[2-chloro-6-(methylamino)-4-pyridinyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione

7a-[(4-bromophenyl)methyl]-2-[2-chloro-6-(methylamino)-4-pyridinyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 22479274) has the molecular formula C19H18BrClN4O2 and a molecular weight of 449.74 g/mol. Its IUPAC name is 7a-[(4-bromophenyl)methyl]-2-[2-chloro-6-(methylamino)-4-pyridinyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name7a-[(4-bromophenyl)methyl]-2-[2-chloro-6-(methylamino)-4-pyridinyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID22479274
Molecular FormulaC19H18BrClN4O2
Molecular Weight449.74 g/mol
Exact Mass448.03
IUPAC Name7a-[(4-bromophenyl)methyl]-2-[2-chloro-6-(methylamino)-4-pyridinyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione
SMILESCNc1cc(N2C(=O)N3CCCC3(Cc3ccc(Br)cc3)C2=O)cc(Cl)n1
InChIInChI=1S/C19H18BrClN4O2/c1-22-16-10-14(9-15(21)23-16)25-17(26)19(7-2-8-24(19)18(25)27)11-12-3-5-13(20)6-4-12/h3-6,9-10H,2,7-8,11H2,1H3,(H,22,23)
InChIKeySMDVLRPGRKDTGM-UHFFFAOYSA-N
XLogP4.08
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.74
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7a-[(4-bromophenyl)methyl]-2-[2-chloro-6-(methylamino)-4-pyridinyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of 7a-[(4-bromophenyl)methyl]-2-[2-chloro-6-(methylamino)-4-pyridinyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione (CID 22479274) is 7a-[(4-bromophenyl)methyl]-2-[2-chloro-6-(methylamino)-4-pyridinyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for 7a-[(4-bromophenyl)methyl]-2-[2-chloro-6-(methylamino)-4-pyridinyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for 7a-[(4-bromophenyl)methyl]-2-[2-chloro-6-(methylamino)-4-pyridinyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione is CNc1cc(N2C(=O)N3CCCC3(Cc3ccc(Br)cc3)C2=O)cc(Cl)n1.
What is the InChIKey of 7a-[(4-bromophenyl)methyl]-2-[2-chloro-6-(methylamino)-4-pyridinyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is SMDVLRPGRKDTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrClN4O2/c1-22-16-10-14(9-15(21)23-16)25-17(26)19(7-2-8-24(19)18(25)27)11-12-3-5-13(20)6-4-12/h3-6,9-10H,2,7-8,11H2,1H3,(H,22,23).
What are the key properties of 7a-[(4-bromophenyl)methyl]-2-[2-chloro-6-(methylamino)-4-pyridinyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione?
7a-[(4-bromophenyl)methyl]-2-[2-chloro-6-(methylamino)-4-pyridinyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 449.74 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-[(4-bromophenyl)methyl]-2-[2-chloro-6-(methylamino)-4-pyridinyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 22479274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).