tert-butyl 2-[(3-bromo-2-chlorophenyl)carbamoyl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate

C18H20BrClN4O3 — CID 135147886

IUPACtert-butyl 2-[(3-bromo-2-chlorophenyl)carbamoyl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCn1c(C(=O)Nc2cccc(Br)c2Cl)nc2c1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C18H20BrClN4O3/c1-18(2,3)27-17(26)24-8-12-13(9-24)23(4)15(21-12)16(25)22-11-7-5-6-10(19)14(11)20/h5-7H,8-9H2,1-4H3,(H,22,25)
InChIKeyNYLOBSSBHGAYPK-UHFFFAOYSA-N
MW455.74 g/mol
LogP4.34
Rot. Bonds2

About tert-butyl 2-[(3-bromo-2-chlorophenyl)carbamoyl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate

tert-butyl 2-[(3-bromo-2-chlorophenyl)carbamoyl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate (PubChem CID 135147886) has the molecular formula C18H20BrClN4O3 and a molecular weight of 455.74 g/mol. Its IUPAC name is tert-butyl 2-[(3-bromo-2-chlorophenyl)carbamoyl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(3-bromo-2-chlorophenyl)carbamoyl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
PubChem CID135147886
Molecular FormulaC18H20BrClN4O3
Molecular Weight455.74 g/mol
Exact Mass454.04
IUPAC Nametert-butyl 2-[(3-bromo-2-chlorophenyl)carbamoyl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCn1c(C(=O)Nc2cccc(Br)c2Cl)nc2c1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C18H20BrClN4O3/c1-18(2,3)27-17(26)24-8-12-13(9-24)23(4)15(21-12)16(25)22-11-7-5-6-10(19)14(11)20/h5-7H,8-9H2,1-4H3,(H,22,25)
InChIKeyNYLOBSSBHGAYPK-UHFFFAOYSA-N
XLogP4.34
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.74
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-bromo-2-chlorophenyl)carbamoyl]-1,5,6-trimethyl-4,7-dihydroimidazo[4,5-c]pyridine-6-carboxylic acid
CID 135148158
tert-butyl 2-[[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 140881929
tert-butyl 2-[[3-[2-chloro-3-[[5-[(4-methoxycarbonyl-1-bicyclo[2.2.1]heptanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 170657775
tert-butyl 2-[[3-[3-chloro-4-[[1-methyl-5-(oxetan-3-yl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-pyridinyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 175388189
tert-butyl 2-[2-[2-chloro-3-[2-methyl-3-[(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]phenyl]acetyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 160782425
tert-butyl 2-[[2-chloro-3-[3-chloro-4-(5-formyl-6-methoxy-2-pyridinyl)-2-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 170734980
tert-butyl 2-[1-(3-bromo-2-chlorophenyl)sulfanylcyclopropyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 155674984
tert-butyl 2-[(3-bromo-2-methylphenyl)carbamoyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 139573584
tert-butyl 2-[[2-chloro-3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 147914830
tert-butyl 2-[[2-chloro-3-[3-[7-cyano-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 135176875
tert-butyl 2-[[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 170734839
tert-butyl 2-[[2-chloro-3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 135146712

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-bromo-2-chlorophenyl)carbamoyl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
The IUPAC name of tert-butyl 2-[(3-bromo-2-chlorophenyl)carbamoyl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate (CID 135147886) is tert-butyl 2-[(3-bromo-2-chlorophenyl)carbamoyl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[(3-bromo-2-chlorophenyl)carbamoyl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
The canonical SMILES for tert-butyl 2-[(3-bromo-2-chlorophenyl)carbamoyl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate is Cn1c(C(=O)Nc2cccc(Br)c2Cl)nc2c1CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 2-[(3-bromo-2-chlorophenyl)carbamoyl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
The InChIKey is NYLOBSSBHGAYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrClN4O3/c1-18(2,3)27-17(26)24-8-12-13(9-24)23(4)15(21-12)16(25)22-11-7-5-6-10(19)14(11)20/h5-7H,8-9H2,1-4H3,(H,22,25).
What are the key properties of tert-butyl 2-[(3-bromo-2-chlorophenyl)carbamoyl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
tert-butyl 2-[(3-bromo-2-chlorophenyl)carbamoyl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate has a molecular weight of 455.74 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-bromo-2-chlorophenyl)carbamoyl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate is sourced from PubChem (CID 135147886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).