4-N-(5-bromo-2-pyridinyl)-5-nitro-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine

C21H15BrN6O3 — CID 22531383

IUPAC4-N-(5-bromo-2-pyridinyl)-5-nitro-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2ccc(Oc3ccccc3)cc2)ncnc1Nc1ccc(Br)cn1
InChIInChI=1S/C21H15BrN6O3/c22-14-6-11-18(23-12-14)27-21-19(28(29)30)20(24-13-25-21)26-15-7-9-17(10-8-15)31-16-4-2-1-3-5-16/h1-13H,(H2,23,24,25,26,27)
InChIKeyUHLCLPYNFQQFKB-UHFFFAOYSA-N
MW479.29 g/mol
LogP5.82
Rot. Bonds7

About 4-N-(5-bromo-2-pyridinyl)-5-nitro-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine

4-N-(5-bromo-2-pyridinyl)-5-nitro-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine (PubChem CID 22531383) has the molecular formula C21H15BrN6O3 and a molecular weight of 479.29 g/mol. Its IUPAC name is 4-N-(5-bromo-2-pyridinyl)-5-nitro-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(5-bromo-2-pyridinyl)-5-nitro-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine
PubChem CID22531383
Molecular FormulaC21H15BrN6O3
Molecular Weight479.29 g/mol
Exact Mass478.04
IUPAC Name4-N-(5-bromo-2-pyridinyl)-5-nitro-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2ccc(Oc3ccccc3)cc2)ncnc1Nc1ccc(Br)cn1
InChIInChI=1S/C21H15BrN6O3/c22-14-6-11-18(23-12-14)27-21-19(28(29)30)20(24-13-25-21)26-15-7-9-17(10-8-15)31-16-4-2-1-3-5-16/h1-13H,(H2,23,24,25,26,27)
InChIKeyUHLCLPYNFQQFKB-UHFFFAOYSA-N
XLogP5.82
TPSA115.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.29
LogP ≤ 55.82
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

5-nitro-4-N,6-N-bis(4-phenoxyphenyl)pyrimidine-4,6-diamine
CID 22538995
5-nitro-4-N-(4-phenoxyphenyl)-6-N-phenylpyrimidine-4,6-diamine
CID 22531876
4-N-(5-bromo-2-pyridinyl)-6-N-(3-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482445
4-bromo-N'-[5-nitro-6-(4-phenoxyanilino)pyrimidin-4-yl]benzohydrazide
CID 22535497
6-chloro-5-nitro-N-(4-phenoxyphenyl)pyrimidin-4-amine
CID 23477421
5-nitro-4-N-(4-phenoxyphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 22538576
4-N-(2-methoxyphenyl)-5-nitro-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine
CID 22532353
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
4-N-(2-bromophenyl)-6-N-(4-bromophenyl)-5-nitropyrimidine-4,6-diamine
CID 22532146
6-N-(5-bromo-2-pyridinyl)-4-N-(2,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23485703

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-bromo-2-pyridinyl)-5-nitro-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(5-bromo-2-pyridinyl)-5-nitro-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine (CID 22531383) is 4-N-(5-bromo-2-pyridinyl)-5-nitro-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(5-bromo-2-pyridinyl)-5-nitro-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(5-bromo-2-pyridinyl)-5-nitro-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine is O=[N+]([O-])c1c(Nc2ccc(Oc3ccccc3)cc2)ncnc1Nc1ccc(Br)cn1.
What is the InChIKey of 4-N-(5-bromo-2-pyridinyl)-5-nitro-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine?
The InChIKey is UHLCLPYNFQQFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN6O3/c22-14-6-11-18(23-12-14)27-21-19(28(29)30)20(24-13-25-21)26-15-7-9-17(10-8-15)31-16-4-2-1-3-5-16/h1-13H,(H2,23,24,25,26,27).
What are the key properties of 4-N-(5-bromo-2-pyridinyl)-5-nitro-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine?
4-N-(5-bromo-2-pyridinyl)-5-nitro-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine has a molecular weight of 479.29 g/mol, XLogP of 5.82, 7 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)-5-nitro-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 22531383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).