2-(5-bromo-1,3-dihydroisoindol-2-yl)-5-nitropyrimidin-4-amine

C12H10BrN5O2 — CID 133471701

IUPAC2-(5-bromo-1,3-dihydroisoindol-2-yl)-5-nitropyrimidin-4-amine
SMILESNc1nc(N2Cc3ccc(Br)cc3C2)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H10BrN5O2/c13-9-2-1-7-5-17(6-8(7)3-9)12-15-4-10(18(19)20)11(14)16-12/h1-4H,5-6H2,(H2,14,15,16)
InChIKeyYLFMWLYSLLQNDX-UHFFFAOYSA-N
MW336.15 g/mol
LogP2.25
Rot. Bonds2

About 2-(5-bromo-1,3-dihydroisoindol-2-yl)-5-nitropyrimidin-4-amine

2-(5-bromo-1,3-dihydroisoindol-2-yl)-5-nitropyrimidin-4-amine (PubChem CID 133471701) has the molecular formula C12H10BrN5O2 and a molecular weight of 336.15 g/mol. Its IUPAC name is 2-(5-bromo-1,3-dihydroisoindol-2-yl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name2-(5-bromo-1,3-dihydroisoindol-2-yl)-5-nitropyrimidin-4-amine
PubChem CID133471701
Molecular FormulaC12H10BrN5O2
Molecular Weight336.15 g/mol
Exact Mass335.00
IUPAC Name2-(5-bromo-1,3-dihydroisoindol-2-yl)-5-nitropyrimidin-4-amine
SMILESNc1nc(N2Cc3ccc(Br)cc3C2)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H10BrN5O2/c13-9-2-1-7-5-17(6-8(7)3-9)12-15-4-10(18(19)20)11(14)16-12/h1-4H,5-6H2,(H2,14,15,16)
InChIKeyYLFMWLYSLLQNDX-UHFFFAOYSA-N
XLogP2.25
TPSA98.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.15
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-nitro-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 47204491
[1-(4-amino-5-nitropyrimidin-2-yl)piperidin-4-yl]methanol
CID 47281088
(2S)-1-(4-amino-5-nitropyrimidin-2-yl)pyrrolidine-2-carboxylic acid
CID 122059846
5-bromo-2-(2,6-difluoro-4-nitrophenyl)-1,3-dihydroisoindole
CID 133471710
2-[4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 129378362
2-[4-(4-amino-5-nitropyrimidin-2-yl)piperazin-1-yl]-2-phenylacetamide
CID 60501112
2-N-[(4-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 133292911
2-(5-bromo-4-methoxypyrimidin-2-yl)-1,3-dihydroisoindol-5-amine
CID 106998391
2-[(2S)-2-benzylpyrrolidin-1-yl]-5-nitropyrimidin-4-amine
CID 97015315
2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-5-nitropyrimidin-4-amine
CID 97189194
2-(5-bromo-3-nitro-2-pyridinyl)-6-fluoro-3,4-dihydro-1H-isoquinoline
CID 133422402
1-(6-bromo-3-nitroquinolin-4-yl)azetidin-3-amine
CID 65249523

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1,3-dihydroisoindol-2-yl)-5-nitropyrimidin-4-amine?
The IUPAC name of 2-(5-bromo-1,3-dihydroisoindol-2-yl)-5-nitropyrimidin-4-amine (CID 133471701) is 2-(5-bromo-1,3-dihydroisoindol-2-yl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 2-(5-bromo-1,3-dihydroisoindol-2-yl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 2-(5-bromo-1,3-dihydroisoindol-2-yl)-5-nitropyrimidin-4-amine is Nc1nc(N2Cc3ccc(Br)cc3C2)ncc1[N+](=O)[O-].
What is the InChIKey of 2-(5-bromo-1,3-dihydroisoindol-2-yl)-5-nitropyrimidin-4-amine?
The InChIKey is YLFMWLYSLLQNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN5O2/c13-9-2-1-7-5-17(6-8(7)3-9)12-15-4-10(18(19)20)11(14)16-12/h1-4H,5-6H2,(H2,14,15,16).
What are the key properties of 2-(5-bromo-1,3-dihydroisoindol-2-yl)-5-nitropyrimidin-4-amine?
2-(5-bromo-1,3-dihydroisoindol-2-yl)-5-nitropyrimidin-4-amine has a molecular weight of 336.15 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1,3-dihydroisoindol-2-yl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 133471701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).