6-(3,5-dimethylphenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine

C19H18N4O3 — CID 23479218

IUPAC6-(3,5-dimethylphenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine
SMILESCc1cccc(Nc2ncnc(Oc3cc(C)cc(C)c3)c2[N+](=O)[O-])c1
InChIInChI=1S/C19H18N4O3/c1-12-5-4-6-15(8-12)22-18-17(23(24)25)19(21-11-20-18)26-16-9-13(2)7-14(3)10-16/h4-11H,1-3H3,(H,20,21,22)
InChIKeyOAEZNORCZGKBJT-UHFFFAOYSA-N
MW350.38 g/mol
LogP4.85
Rot. Bonds5

About 6-(3,5-dimethylphenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine

6-(3,5-dimethylphenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine (PubChem CID 23479218) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is 6-(3,5-dimethylphenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(3,5-dimethylphenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine
PubChem CID23479218
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name6-(3,5-dimethylphenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine
SMILESCc1cccc(Nc2ncnc(Oc3cc(C)cc(C)c3)c2[N+](=O)[O-])c1
InChIInChI=1S/C19H18N4O3/c1-12-5-4-6-15(8-12)22-18-17(23(24)25)19(21-11-20-18)26-16-9-13(2)7-14(3)10-16/h4-11H,1-3H3,(H,20,21,22)
InChIKeyOAEZNORCZGKBJT-UHFFFAOYSA-N
XLogP4.85
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 54.85
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

6-(4-bromophenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine
CID 22532481
1-[3-[[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23479127
N-(3-methylphenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine
CID 22532428
N-(3,5-dimethylphenyl)-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine
CID 23479525
6-(4-chloro-3,5-dimethylphenoxy)-5-nitro-N-(3-nitrophenyl)pyrimidin-4-amine
CID 22532778
1-[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)hydrazine
CID 23479186
4-N-(3-methoxyphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482454
N-(3,5-dimethylphenyl)-6-naphthalen-1-yloxy-5-nitropyrimidin-4-amine
CID 23479337
2-[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-1,1-dimethylhydrazine
CID 23479195
N-(3-chlorophenyl)-5-nitro-6-phenoxypyrimidin-4-amine
CID 22532545
N-(5-chloro-2-methylphenyl)-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23479126
N-(3,5-dimethylphenyl)-5-nitro-6-quinolin-8-yloxypyrimidin-4-amine
CID 23479406

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethylphenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(3,5-dimethylphenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine (CID 23479218) is 6-(3,5-dimethylphenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(3,5-dimethylphenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(3,5-dimethylphenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine is Cc1cccc(Nc2ncnc(Oc3cc(C)cc(C)c3)c2[N+](=O)[O-])c1.
What is the InChIKey of 6-(3,5-dimethylphenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine?
The InChIKey is OAEZNORCZGKBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-12-5-4-6-15(8-12)22-18-17(23(24)25)19(21-11-20-18)26-16-9-13(2)7-14(3)10-16/h4-11H,1-3H3,(H,20,21,22).
What are the key properties of 6-(3,5-dimethylphenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine?
6-(3,5-dimethylphenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine has a molecular weight of 350.38 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethylphenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23479218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).