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

C11H10BrN5O3 — CID 80847443

IUPAC4-N-(3-bromo-4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCOc1ccc(Nc2ncnc(N)c2[N+](=O)[O-])cc1Br
InChIInChI=1S/C11H10BrN5O3/c1-20-8-3-2-6(4-7(8)12)16-11-9(17(18)19)10(13)14-5-15-11/h2-5H,1H3,(H3,13,14,15,16)
InChIKeySUMZVNUHAVVPJS-UHFFFAOYSA-N
MW340.14 g/mol
LogP2.48
Rot. Bonds4

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

4-N-(3-bromo-4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 80847443) has the molecular formula C11H10BrN5O3 and a molecular weight of 340.14 g/mol. Its IUPAC name is 4-N-(3-bromo-4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-bromo-4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID80847443
Molecular FormulaC11H10BrN5O3
Molecular Weight340.14 g/mol
Exact Mass339.00
IUPAC Name4-N-(3-bromo-4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCOc1ccc(Nc2ncnc(N)c2[N+](=O)[O-])cc1Br
InChIInChI=1S/C11H10BrN5O3/c1-20-8-3-2-6(4-7(8)12)16-11-9(17(18)19)10(13)14-5-15-11/h2-5H,1H3,(H3,13,14,15,16)
InChIKeySUMZVNUHAVVPJS-UHFFFAOYSA-N
XLogP2.48
TPSA116.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.14
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(3,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 2960174
4-N-(3,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 2960519
6-chloro-N-(3,4-dimethoxyphenyl)-5-nitropyrimidin-4-amine
CID 62101180
4-N-(4-fluoro-2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 80804524
6-chloro-N-(4-methoxy-3-methylphenyl)-5-nitropyrimidin-4-amine
CID 62100549
4-N-(3-fluoro-4-methoxyphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80773271
5-nitro-4-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 4140408
2-[(6-amino-5-nitropyrimidin-4-yl)amino]-3-methoxybenzonitrile
CID 107470005
1-[4-[(6-amino-5-nitropyrimidin-4-yl)amino]phenyl]ethanone
CID 4061492
5-nitro-4-N-(3-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 80759446
4-N-[4-(difluoromethoxy)phenyl]-5-nitropyrimidine-4,6-diamine
CID 80757754
N-(3-bromo-4-methoxyphenyl)-5-ethyl-6-hydrazinylpyrimidin-4-amine
CID 80925138

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bromo-4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-bromo-4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine (CID 80847443) is 4-N-(3-bromo-4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-bromo-4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-bromo-4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine is COc1ccc(Nc2ncnc(N)c2[N+](=O)[O-])cc1Br.
What is the InChIKey of 4-N-(3-bromo-4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is SUMZVNUHAVVPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN5O3/c1-20-8-3-2-6(4-7(8)12)16-11-9(17(18)19)10(13)14-5-15-11/h2-5H,1H3,(H3,13,14,15,16).
What are the key properties of 4-N-(3-bromo-4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine?
4-N-(3-bromo-4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 340.14 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bromo-4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 80847443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).