benzyl 7a-(5-bromothiophen-2-yl)-2-imino-1,3-dimethyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carboxylate

C20H21BrN4O3S — CID 90160242

IUPACbenzyl 7a-(5-bromothiophen-2-yl)-2-imino-1,3-dimethyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILES[H]/N=C1\N(C)C(=O)C2CN(C(=O)OCc3ccccc3)CC2(c2ccc(Br)s2)N1C
InChIInChI=1S/C20H21BrN4O3S/c1-23-17(26)14-10-25(19(27)28-11-13-6-4-3-5-7-13)12-20(14,24(2)18(23)22)15-8-9-16(21)29-15/h3-9,14,22H,10-12H2,1-2H3/b22-18+
InChIKeyNPQQCRZMTBNNOE-RELWKKBWSA-N
MW477.38 g/mol
LogP3.31
Rot. Bonds3

About benzyl 7a-(5-bromothiophen-2-yl)-2-imino-1,3-dimethyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carboxylate

benzyl 7a-(5-bromothiophen-2-yl)-2-imino-1,3-dimethyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 90160242) has the molecular formula C20H21BrN4O3S and a molecular weight of 477.38 g/mol. Its IUPAC name is benzyl 7a-(5-bromothiophen-2-yl)-2-imino-1,3-dimethyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namebenzyl 7a-(5-bromothiophen-2-yl)-2-imino-1,3-dimethyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID90160242
Molecular FormulaC20H21BrN4O3S
Molecular Weight477.38 g/mol
Exact Mass476.05
IUPAC Namebenzyl 7a-(5-bromothiophen-2-yl)-2-imino-1,3-dimethyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILES[H]/N=C1\N(C)C(=O)C2CN(C(=O)OCc3ccccc3)CC2(c2ccc(Br)s2)N1C
InChIInChI=1S/C20H21BrN4O3S/c1-23-17(26)14-10-25(19(27)28-11-13-6-4-3-5-7-13)12-20(14,24(2)18(23)22)15-8-9-16(21)29-15/h3-9,14,22H,10-12H2,1-2H3/b22-18+
InChIKeyNPQQCRZMTBNNOE-RELWKKBWSA-N
XLogP3.31
TPSA76.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.38
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze benzyl 7a-(5-bromothiophen-2-yl)-2-imino-1,3-dimethyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939493
benzyl (4aR,7aR)-2-amino-7a-[5-(3-amino-5-cyanophenyl)thiophen-2-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 70317443
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl (3S,4S)-3-hydroxy-3,4-dimethylpyrrolidine-1-carboxylate
CID 101067345
benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975
benzyl 3-ethyl-4-methylpyrrolidine-1-carboxylate
CID 70961150
benzyl (3aS,6aR)-6a-(hydroxymethyl)-3-oxo-1,3a,4,6-tetrahydrofuro[3,4-c]pyrrole-5-carboxylate
CID 172907939
(3S,4R)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 89439878
benzyl 1-amino-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 127264206
benzyl (7S)-7-amino-5-azaspiro[2.4]heptane-5-carboxylate
CID 124549706
benzyl 3-methoxy-4-(sulfanylmethyl)pyrrolidine-1-carboxylate
CID 130892793

Frequently Asked Questions

What is the IUPAC name of benzyl 7a-(5-bromothiophen-2-yl)-2-imino-1,3-dimethyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of benzyl 7a-(5-bromothiophen-2-yl)-2-imino-1,3-dimethyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 90160242) is benzyl 7a-(5-bromothiophen-2-yl)-2-imino-1,3-dimethyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for benzyl 7a-(5-bromothiophen-2-yl)-2-imino-1,3-dimethyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for benzyl 7a-(5-bromothiophen-2-yl)-2-imino-1,3-dimethyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carboxylate is [H]/N=C1\N(C)C(=O)C2CN(C(=O)OCc3ccccc3)CC2(c2ccc(Br)s2)N1C.
What is the InChIKey of benzyl 7a-(5-bromothiophen-2-yl)-2-imino-1,3-dimethyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is NPQQCRZMTBNNOE-RELWKKBWSA-N. The full InChI is InChI=1S/C20H21BrN4O3S/c1-23-17(26)14-10-25(19(27)28-11-13-6-4-3-5-7-13)12-20(14,24(2)18(23)22)15-8-9-16(21)29-15/h3-9,14,22H,10-12H2,1-2H3/b22-18+.
What are the key properties of benzyl 7a-(5-bromothiophen-2-yl)-2-imino-1,3-dimethyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carboxylate?
benzyl 7a-(5-bromothiophen-2-yl)-2-imino-1,3-dimethyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 477.38 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7a-(5-bromothiophen-2-yl)-2-imino-1,3-dimethyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 90160242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).