4-(2-chloro-4-nitrophenoxy)-N,6-dimethylpyrimidin-2-amine

C12H11ClN4O3 — CID 80871357

IUPAC4-(2-chloro-4-nitrophenoxy)-N,6-dimethylpyrimidin-2-amine
SMILESCNc1nc(C)cc(Oc2ccc([N+](=O)[O-])cc2Cl)n1
InChIInChI=1S/C12H11ClN4O3/c1-7-5-11(16-12(14-2)15-7)20-10-4-3-8(17(18)19)6-9(10)13/h3-6H,1-2H3,(H,14,15,16)
InChIKeyNNFWBVAAYMFMSQ-UHFFFAOYSA-N
MW294.70 g/mol
LogP3.18
Rot. Bonds4

About 4-(2-chloro-4-nitrophenoxy)-N,6-dimethylpyrimidin-2-amine

4-(2-chloro-4-nitrophenoxy)-N,6-dimethylpyrimidin-2-amine (PubChem CID 80871357) has the molecular formula C12H11ClN4O3 and a molecular weight of 294.70 g/mol. Its IUPAC name is 4-(2-chloro-4-nitrophenoxy)-N,6-dimethylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(2-chloro-4-nitrophenoxy)-N,6-dimethylpyrimidin-2-amine
PubChem CID80871357
Molecular FormulaC12H11ClN4O3
Molecular Weight294.70 g/mol
Exact Mass294.05
IUPAC Name4-(2-chloro-4-nitrophenoxy)-N,6-dimethylpyrimidin-2-amine
SMILESCNc1nc(C)cc(Oc2ccc([N+](=O)[O-])cc2Cl)n1
InChIInChI=1S/C12H11ClN4O3/c1-7-5-11(16-12(14-2)15-7)20-10-4-3-8(17(18)19)6-9(10)13/h3-6H,1-2H3,(H,14,15,16)
InChIKeyNNFWBVAAYMFMSQ-UHFFFAOYSA-N
XLogP3.18
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 53.18
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

2-(2-chloro-4-nitrophenoxy)-6-methylpyridine-4-carbonitrile
CID 114766888
N,4-dimethyl-6-(5-methyl-2-nitrophenoxy)pyrimidin-2-amine
CID 80870775
6-(2-chloro-4-nitrophenoxy)-N-methyl-2-methylsulfanylpyrimidin-4-amine
CID 80878734
6-(2-chloro-4-nitrophenoxy)-N-ethyl-2-methylpyrimidin-4-amine
CID 80878741
2-(2-chloro-4-nitrophenoxy)-4,6-dimethylpyridine-3-carbonitrile
CID 60677946
3-(2-chloro-4-nitrophenoxy)-1-methylpyrazole
CID 166540212
[4-methyl-6-(4-nitrophenoxy)pyrimidin-2-yl]hydrazine
CID 80920854
2-bromo-6-(2-chloro-4-nitrophenoxy)pyridine
CID 63963412
2-chloro-6-(2-chloro-4-nitrophenoxy)pyridine-4-carboxylic acid
CID 61031154
2-chloro-1-(4-methylphenoxy)-4-nitrobenzene
CID 2210667
2-bromo-1-(2-chloro-4-nitrophenoxy)-4-methylbenzene
CID 29032684
1-[3-chloro-4-(2-chloro-4-nitrophenoxy)phenyl]-N-methylmethanamine
CID 81151385

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-nitrophenoxy)-N,6-dimethylpyrimidin-2-amine?
The IUPAC name of 4-(2-chloro-4-nitrophenoxy)-N,6-dimethylpyrimidin-2-amine (CID 80871357) is 4-(2-chloro-4-nitrophenoxy)-N,6-dimethylpyrimidin-2-amine.
What is the SMILES notation for 4-(2-chloro-4-nitrophenoxy)-N,6-dimethylpyrimidin-2-amine?
The canonical SMILES for 4-(2-chloro-4-nitrophenoxy)-N,6-dimethylpyrimidin-2-amine is CNc1nc(C)cc(Oc2ccc([N+](=O)[O-])cc2Cl)n1.
What is the InChIKey of 4-(2-chloro-4-nitrophenoxy)-N,6-dimethylpyrimidin-2-amine?
The InChIKey is NNFWBVAAYMFMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O3/c1-7-5-11(16-12(14-2)15-7)20-10-4-3-8(17(18)19)6-9(10)13/h3-6H,1-2H3,(H,14,15,16).
What are the key properties of 4-(2-chloro-4-nitrophenoxy)-N,6-dimethylpyrimidin-2-amine?
4-(2-chloro-4-nitrophenoxy)-N,6-dimethylpyrimidin-2-amine has a molecular weight of 294.70 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-nitrophenoxy)-N,6-dimethylpyrimidin-2-amine is sourced from PubChem (CID 80871357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).