2-amino-5-[(3,5-dibromophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one

C14H12Br2N4O — CID 135749914

IUPAC2-amino-5-[(3,5-dibromophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCc1cc2nc(N)[nH]c(=O)c2n1Cc1cc(Br)cc(Br)c1
InChIInChI=1S/C14H12Br2N4O/c1-7-2-11-12(13(21)19-14(17)18-11)20(7)6-8-3-9(15)5-10(16)4-8/h2-5H,6H2,1H3,(H3,17,18,19,21)
InChIKeyGJPQXCRNUUHPBJ-UHFFFAOYSA-N
MW412.09 g/mol
LogP3.19
Rot. Bonds2

About 2-amino-5-[(3,5-dibromophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one

2-amino-5-[(3,5-dibromophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 135749914) has the molecular formula C14H12Br2N4O and a molecular weight of 412.09 g/mol. Its IUPAC name is 2-amino-5-[(3,5-dibromophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-5-[(3,5-dibromophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID135749914
Molecular FormulaC14H12Br2N4O
Molecular Weight412.09 g/mol
Exact Mass409.94
IUPAC Name2-amino-5-[(3,5-dibromophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCc1cc2nc(N)[nH]c(=O)c2n1Cc1cc(Br)cc(Br)c1
InChIInChI=1S/C14H12Br2N4O/c1-7-2-11-12(13(21)19-14(17)18-11)20(7)6-8-3-9(15)5-10(16)4-8/h2-5H,6H2,1H3,(H3,17,18,19,21)
InChIKeyGJPQXCRNUUHPBJ-UHFFFAOYSA-N
XLogP3.19
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.09
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-5-[(4-chlorophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 135749908
2-amino-5-[(4-bromophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 135749909
2-amino-6-methyl-5-[(4-nitrophenyl)methyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 135749910
2-amino-5-benzyl-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 135749905
2-amino-5-[(4-fluorophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 135749907
N-(3-bromobenzyl)-2-(2-methyl-11-oxo-5,6,7,8,9,11-hexahydro-1H-pyrrolo[3',2':4,5]pyrimido[1,2-a]azepin-1-yl)acetamide
CID 91908779
methyl N-[5-[(4-fluorophenyl)methyl]-6-methyl-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]carbamate
CID 135797457
8-bromo-3-(2-(dimethylamino)ethyl)-3H-pyrimido[5,4-b]indol-4(5H)-one
CID 933212
2-amino-3,5-dihydro-5-benzyl-4H-Pyrrolo[3,2-d]pyrimidin-4-one
CID 135987485
5-benzyl-7-isocyano-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 136043117
8-Bromo-2-(dimethylamino)-3,5-dihydropyrimido[5,4-b]indol-4-one
CID 136633864
5-Benzyl-6-bromo-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione
CID 141181553

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(3,5-dibromophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-amino-5-[(3,5-dibromophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one (CID 135749914) is 2-amino-5-[(3,5-dibromophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-5-[(3,5-dibromophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-5-[(3,5-dibromophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one is Cc1cc2nc(N)[nH]c(=O)c2n1Cc1cc(Br)cc(Br)c1.
What is the InChIKey of 2-amino-5-[(3,5-dibromophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is GJPQXCRNUUHPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2N4O/c1-7-2-11-12(13(21)19-14(17)18-11)20(7)6-8-3-9(15)5-10(16)4-8/h2-5H,6H2,1H3,(H3,17,18,19,21).
What are the key properties of 2-amino-5-[(3,5-dibromophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?
2-amino-5-[(3,5-dibromophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 412.09 g/mol, XLogP of 3.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(3,5-dibromophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135749914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).