6-(4-chlorophenoxy)-N-ethyl-5-nitropyrimidin-4-amine

C12H11ClN4O3 — CID 80864774

IUPAC6-(4-chlorophenoxy)-N-ethyl-5-nitropyrimidin-4-amine
SMILESCCNc1ncnc(Oc2ccc(Cl)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H11ClN4O3/c1-2-14-11-10(17(18)19)12(16-7-15-11)20-9-5-3-8(13)4-6-9/h3-7H,2H2,1H3,(H,14,15,16)
InChIKeyQKUMFMKADHYWQO-UHFFFAOYSA-N
MW294.70 g/mol
LogP3.26
Rot. Bonds5

About 6-(4-chlorophenoxy)-N-ethyl-5-nitropyrimidin-4-amine

6-(4-chlorophenoxy)-N-ethyl-5-nitropyrimidin-4-amine (PubChem CID 80864774) has the molecular formula C12H11ClN4O3 and a molecular weight of 294.70 g/mol. Its IUPAC name is 6-(4-chlorophenoxy)-N-ethyl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-chlorophenoxy)-N-ethyl-5-nitropyrimidin-4-amine
PubChem CID80864774
Molecular FormulaC12H11ClN4O3
Molecular Weight294.70 g/mol
Exact Mass294.05
IUPAC Name6-(4-chlorophenoxy)-N-ethyl-5-nitropyrimidin-4-amine
SMILESCCNc1ncnc(Oc2ccc(Cl)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H11ClN4O3/c1-2-14-11-10(17(18)19)12(16-7-15-11)20-9-5-3-8(13)4-6-9/h3-7H,2H2,1H3,(H,14,15,16)
InChIKeyQKUMFMKADHYWQO-UHFFFAOYSA-N
XLogP3.26
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 53.26
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-ethyl-6-(4-fluorophenoxy)-5-nitropyrimidin-4-amine
CID 80869488
6-(4-chlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 2822070
N-[(4-chlorophenyl)methyl]-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22534922
6-(4-bromo-3-fluorophenoxy)-N-ethyl-5-nitropyrimidin-4-amine
CID 80870491
6-(4-bromo-3-methylphenoxy)-N-ethyl-5-nitropyrimidin-4-amine
CID 83135666
N-(4-chlorophenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22532992
6-(4-bromophenoxy)-5-nitro-N-propylpyrimidin-4-amine
CID 23487454
N-butyl-6-(4-ethylphenoxy)-5-nitropyrimidin-4-amine
CID 23486847
N-(3,5-dichlorophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 23483672
6-(4-chloro-3-methylphenoxy)-N-(4-chlorophenyl)-5-nitropyrimidin-4-amine
CID 22533003
methyl 4-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483374
N-(3-methoxypropyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22526563

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenoxy)-N-ethyl-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(4-chlorophenoxy)-N-ethyl-5-nitropyrimidin-4-amine (CID 80864774) is 6-(4-chlorophenoxy)-N-ethyl-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(4-chlorophenoxy)-N-ethyl-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(4-chlorophenoxy)-N-ethyl-5-nitropyrimidin-4-amine is CCNc1ncnc(Oc2ccc(Cl)cc2)c1[N+](=O)[O-].
What is the InChIKey of 6-(4-chlorophenoxy)-N-ethyl-5-nitropyrimidin-4-amine?
The InChIKey is QKUMFMKADHYWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O3/c1-2-14-11-10(17(18)19)12(16-7-15-11)20-9-5-3-8(13)4-6-9/h3-7H,2H2,1H3,(H,14,15,16).
What are the key properties of 6-(4-chlorophenoxy)-N-ethyl-5-nitropyrimidin-4-amine?
6-(4-chlorophenoxy)-N-ethyl-5-nitropyrimidin-4-amine has a molecular weight of 294.70 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenoxy)-N-ethyl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 80864774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).