6-(4-chloro-2,6-dimethylphenoxy)-5-nitropyrimidin-4-amine

C12H11ClN4O3 — CID 80862723

IUPAC6-(4-chloro-2,6-dimethylphenoxy)-5-nitropyrimidin-4-amine
SMILESCc1cc(Cl)cc(C)c1Oc1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C12H11ClN4O3/c1-6-3-8(13)4-7(2)10(6)20-12-9(17(18)19)11(14)15-5-16-12/h3-5H,1-2H3,(H2,14,15,16)
InChIKeyXIJQACCIOJUCSY-UHFFFAOYSA-N
MW294.70 g/mol
LogP3.03
Rot. Bonds3

About 6-(4-chloro-2,6-dimethylphenoxy)-5-nitropyrimidin-4-amine

6-(4-chloro-2,6-dimethylphenoxy)-5-nitropyrimidin-4-amine (PubChem CID 80862723) has the molecular formula C12H11ClN4O3 and a molecular weight of 294.70 g/mol. Its IUPAC name is 6-(4-chloro-2,6-dimethylphenoxy)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-chloro-2,6-dimethylphenoxy)-5-nitropyrimidin-4-amine
PubChem CID80862723
Molecular FormulaC12H11ClN4O3
Molecular Weight294.70 g/mol
Exact Mass294.05
IUPAC Name6-(4-chloro-2,6-dimethylphenoxy)-5-nitropyrimidin-4-amine
SMILESCc1cc(Cl)cc(C)c1Oc1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C12H11ClN4O3/c1-6-3-8(13)4-7(2)10(6)20-12-9(17(18)19)11(14)15-5-16-12/h3-5H,1-2H3,(H2,14,15,16)
InChIKeyXIJQACCIOJUCSY-UHFFFAOYSA-N
XLogP3.03
TPSA104.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 53.03
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-methyl-2-nitrophenoxy)-5-nitropyrimidin-4-amine
CID 80879584
6-(5-bromo-2-chlorophenoxy)-5-nitropyrimidin-4-amine
CID 80878552
6-(3-chloro-4-fluorophenoxy)-5-nitropyrimidin-4-amine
CID 80876132
6-[(2-methyl-3-pyridinyl)oxy]-5-nitropyrimidin-4-amine
CID 80883095
3-(4-chloro-2,6-dimethylphenoxy)-2-nitroaniline
CID 80863111
[6-(4-chloro-2-methylphenoxy)-5-nitropyrimidin-4-yl]hydrazine
CID 80917047
1-[4-(6-amino-5-nitropyrimidin-4-yl)oxyphenyl]ethanone
CID 3611764
6-(5-chloro-2-nitrophenoxy)-5-methylpyrimidin-4-amine
CID 80873761
6-[3-(methoxymethyl)phenoxy]-5-nitropyrimidin-4-amine
CID 80876502
5-nitro-6-prop-2-enoxypyrimidin-4-amine
CID 80868030
4-chloro-6-(3,5-dimethylphenoxy)-5-nitropyrimidine
CID 23477233
3-(6-amino-5-nitropyrimidin-4-yl)oxybenzonitrile
CID 80862765

Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-2,6-dimethylphenoxy)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(4-chloro-2,6-dimethylphenoxy)-5-nitropyrimidin-4-amine (CID 80862723) is 6-(4-chloro-2,6-dimethylphenoxy)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(4-chloro-2,6-dimethylphenoxy)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(4-chloro-2,6-dimethylphenoxy)-5-nitropyrimidin-4-amine is Cc1cc(Cl)cc(C)c1Oc1ncnc(N)c1[N+](=O)[O-].
What is the InChIKey of 6-(4-chloro-2,6-dimethylphenoxy)-5-nitropyrimidin-4-amine?
The InChIKey is XIJQACCIOJUCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O3/c1-6-3-8(13)4-7(2)10(6)20-12-9(17(18)19)11(14)15-5-16-12/h3-5H,1-2H3,(H2,14,15,16).
What are the key properties of 6-(4-chloro-2,6-dimethylphenoxy)-5-nitropyrimidin-4-amine?
6-(4-chloro-2,6-dimethylphenoxy)-5-nitropyrimidin-4-amine has a molecular weight of 294.70 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-2,6-dimethylphenoxy)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 80862723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).