N-(3-chlorophenyl)-5-nitro-6-phenoxypyrimidin-4-amine

C16H11ClN4O3 — CID 22532545

IUPACN-(3-chlorophenyl)-5-nitro-6-phenoxypyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2cccc(Cl)c2)ncnc1Oc1ccccc1
InChIInChI=1S/C16H11ClN4O3/c17-11-5-4-6-12(9-11)20-15-14(21(22)23)16(19-10-18-15)24-13-7-2-1-3-8-13/h1-10H,(H,18,19,20)
InChIKeyFMYKWZSXCWVHMT-UHFFFAOYSA-N
MW342.74 g/mol
LogP4.57
Rot. Bonds5

About N-(3-chlorophenyl)-5-nitro-6-phenoxypyrimidin-4-amine

N-(3-chlorophenyl)-5-nitro-6-phenoxypyrimidin-4-amine (PubChem CID 22532545) has the molecular formula C16H11ClN4O3 and a molecular weight of 342.74 g/mol. Its IUPAC name is N-(3-chlorophenyl)-5-nitro-6-phenoxypyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-chlorophenyl)-5-nitro-6-phenoxypyrimidin-4-amine
PubChem CID22532545
Molecular FormulaC16H11ClN4O3
Molecular Weight342.74 g/mol
Exact Mass342.05
IUPAC NameN-(3-chlorophenyl)-5-nitro-6-phenoxypyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2cccc(Cl)c2)ncnc1Oc1ccccc1
InChIInChI=1S/C16H11ClN4O3/c17-11-5-4-6-12(9-11)20-15-14(21(22)23)16(19-10-18-15)24-13-7-2-1-3-8-13/h1-10H,(H,18,19,20)
InChIKeyFMYKWZSXCWVHMT-UHFFFAOYSA-N
XLogP4.57
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.74
LogP ≤ 54.57
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

N-(3,5-dichlorophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 23483672
N-(2,3-dichlorophenyl)-5-nitro-6-phenoxypyrimidin-4-amine
CID 22530963
6-(3,5-dimethylphenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine
CID 23479218
6-(4-bromophenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine
CID 22532481
4-N-(3-chlorophenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 22532492
6-N-(3-chlorophenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22531902
6-(4-chloro-3,5-dimethylphenoxy)-5-nitro-N-(3-nitrophenyl)pyrimidin-4-amine
CID 22532778
4-N-(3-chlorophenyl)-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23482003
N-(2-chloro-3-pyridinyl)-5-nitro-6-phenoxypyrimidin-4-amine
CID 22537398
dimethyl 5-[(5-nitro-6-phenoxypyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
CID 23486393
5-nitro-4-N-(4-phenoxyphenyl)-6-N-phenylpyrimidine-4,6-diamine
CID 22531876
6-N-(3-chlorophenyl)-4-N-(3,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22532574

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-5-nitro-6-phenoxypyrimidin-4-amine?
The IUPAC name of N-(3-chlorophenyl)-5-nitro-6-phenoxypyrimidin-4-amine (CID 22532545) is N-(3-chlorophenyl)-5-nitro-6-phenoxypyrimidin-4-amine.
What is the SMILES notation for N-(3-chlorophenyl)-5-nitro-6-phenoxypyrimidin-4-amine?
The canonical SMILES for N-(3-chlorophenyl)-5-nitro-6-phenoxypyrimidin-4-amine is O=[N+]([O-])c1c(Nc2cccc(Cl)c2)ncnc1Oc1ccccc1.
What is the InChIKey of N-(3-chlorophenyl)-5-nitro-6-phenoxypyrimidin-4-amine?
The InChIKey is FMYKWZSXCWVHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4O3/c17-11-5-4-6-12(9-11)20-15-14(21(22)23)16(19-10-18-15)24-13-7-2-1-3-8-13/h1-10H,(H,18,19,20).
What are the key properties of N-(3-chlorophenyl)-5-nitro-6-phenoxypyrimidin-4-amine?
N-(3-chlorophenyl)-5-nitro-6-phenoxypyrimidin-4-amine has a molecular weight of 342.74 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-5-nitro-6-phenoxypyrimidin-4-amine is sourced from PubChem (CID 22532545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).