4-N-(5-bromo-2-pyridinyl)-6-N-(3-methoxyphenyl)-5-nitropyrimidine-4,6-diamine

C16H13BrN6O3 — CID 23482445

IUPAC4-N-(5-bromo-2-pyridinyl)-6-N-(3-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCOc1cccc(Nc2ncnc(Nc3ccc(Br)cn3)c2[N+](=O)[O-])c1
InChIInChI=1S/C16H13BrN6O3/c1-26-12-4-2-3-11(7-12)21-15-14(23(24)25)16(20-9-19-15)22-13-6-5-10(17)8-18-13/h2-9H,1H3,(H2,18,19,20,21,22)
InChIKeyLZRVUYMZCZFIGM-UHFFFAOYSA-N
MW417.22 g/mol
LogP4.04
Rot. Bonds6

About 4-N-(5-bromo-2-pyridinyl)-6-N-(3-methoxyphenyl)-5-nitropyrimidine-4,6-diamine

4-N-(5-bromo-2-pyridinyl)-6-N-(3-methoxyphenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23482445) has the molecular formula C16H13BrN6O3 and a molecular weight of 417.22 g/mol. Its IUPAC name is 4-N-(5-bromo-2-pyridinyl)-6-N-(3-methoxyphenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(5-bromo-2-pyridinyl)-6-N-(3-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23482445
Molecular FormulaC16H13BrN6O3
Molecular Weight417.22 g/mol
Exact Mass416.02
IUPAC Name4-N-(5-bromo-2-pyridinyl)-6-N-(3-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCOc1cccc(Nc2ncnc(Nc3ccc(Br)cn3)c2[N+](=O)[O-])c1
InChIInChI=1S/C16H13BrN6O3/c1-26-12-4-2-3-11(7-12)21-15-14(23(24)25)16(20-9-19-15)22-13-6-5-10(17)8-18-13/h2-9H,1H3,(H2,18,19,20,21,22)
InChIKeyLZRVUYMZCZFIGM-UHFFFAOYSA-N
XLogP4.04
TPSA115.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.22
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

4-N-(3-methoxyphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482454
4-N-(5-bromo-2-pyridinyl)-5-nitro-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine
CID 22531383
6-N-(3-methoxyphenyl)-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine
CID 23478871
6-(2,2-dimethylhydrazinyl)-N-(3-methoxyphenyl)-5-nitropyrimidin-4-amine
CID 23482431
4-N-(3-bromophenyl)-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22533435
4-N-(3-methoxyphenyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine
CID 23482438
4-N-(2,4-difluorophenyl)-6-N-(3-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482538
6-N-(3-bromophenyl)-4-N-(2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22532320
6-N-(5-bromo-2-pyridinyl)-4-N-(2,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23485703
6-N-(5-bromo-2-pyridinyl)-4-N-(3-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 22527083
N-(5-bromo-2-pyridinyl)-6-naphthalen-1-yloxy-5-nitropyrimidin-4-amine
CID 23479921
4-N-(5-bromo-2-pyridinyl)-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22531303

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-bromo-2-pyridinyl)-6-N-(3-methoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(5-bromo-2-pyridinyl)-6-N-(3-methoxyphenyl)-5-nitropyrimidine-4,6-diamine (CID 23482445) is 4-N-(5-bromo-2-pyridinyl)-6-N-(3-methoxyphenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(5-bromo-2-pyridinyl)-6-N-(3-methoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(5-bromo-2-pyridinyl)-6-N-(3-methoxyphenyl)-5-nitropyrimidine-4,6-diamine is COc1cccc(Nc2ncnc(Nc3ccc(Br)cn3)c2[N+](=O)[O-])c1.
What is the InChIKey of 4-N-(5-bromo-2-pyridinyl)-6-N-(3-methoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is LZRVUYMZCZFIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN6O3/c1-26-12-4-2-3-11(7-12)21-15-14(23(24)25)16(20-9-19-15)22-13-6-5-10(17)8-18-13/h2-9H,1H3,(H2,18,19,20,21,22).
What are the key properties of 4-N-(5-bromo-2-pyridinyl)-6-N-(3-methoxyphenyl)-5-nitropyrimidine-4,6-diamine?
4-N-(5-bromo-2-pyridinyl)-6-N-(3-methoxyphenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 417.22 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-bromo-2-pyridinyl)-6-N-(3-methoxyphenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23482445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).