6-(2-chloro-5-nitrophenoxy)-5-ethyl-N-methylpyrimidin-4-amine

C13H13ClN4O3 — CID 80880394

IUPAC6-(2-chloro-5-nitrophenoxy)-5-ethyl-N-methylpyrimidin-4-amine
SMILESCCc1c(NC)ncnc1Oc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C13H13ClN4O3/c1-3-9-12(15-2)16-7-17-13(9)21-11-6-8(18(19)20)4-5-10(11)14/h4-7H,3H2,1-2H3,(H,15,16,17)
InChIKeyGJDYDGNTIFAHHI-UHFFFAOYSA-N
MW308.73 g/mol
LogP3.43
Rot. Bonds5

About 6-(2-chloro-5-nitrophenoxy)-5-ethyl-N-methylpyrimidin-4-amine

6-(2-chloro-5-nitrophenoxy)-5-ethyl-N-methylpyrimidin-4-amine (PubChem CID 80880394) has the molecular formula C13H13ClN4O3 and a molecular weight of 308.73 g/mol. Its IUPAC name is 6-(2-chloro-5-nitrophenoxy)-5-ethyl-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(2-chloro-5-nitrophenoxy)-5-ethyl-N-methylpyrimidin-4-amine
PubChem CID80880394
Molecular FormulaC13H13ClN4O3
Molecular Weight308.73 g/mol
Exact Mass308.07
IUPAC Name6-(2-chloro-5-nitrophenoxy)-5-ethyl-N-methylpyrimidin-4-amine
SMILESCCc1c(NC)ncnc1Oc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C13H13ClN4O3/c1-3-9-12(15-2)16-7-17-13(9)21-11-6-8(18(19)20)4-5-10(11)14/h4-7H,3H2,1-2H3,(H,15,16,17)
InChIKeyGJDYDGNTIFAHHI-UHFFFAOYSA-N
XLogP3.43
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 53.43
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-(2-bromo-5-nitrophenoxy)-5-ethyl-N-methylpyrimidin-4-amine
CID 103013790
5-ethyl-N-methyl-6-(2-nitrophenoxy)pyrimidin-4-amine
CID 80875427
6-(2,5-dichlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 112725368
6-(4-bromo-2,5-dichlorophenoxy)-5-ethyl-N-methylpyrimidin-4-amine
CID 107662592
6-(4-bromo-2-chlorophenoxy)-5-ethyl-N-methylpyrimidin-4-amine
CID 80882073
4-(2-chloro-5-nitrophenoxy)-5-iodopyrimidine
CID 66317806
5-bromo-4-(2-chloro-5-nitrophenoxy)pyrimidine
CID 66318033
1-chloro-2-ethoxy-4-nitrobenzene
CID 69438761
6-(2-bromo-5-nitrophenoxy)-5-methoxy-N-methylpyrimidin-4-amine
CID 103013779
6-(2,5-dimethylphenoxy)-5-ethyl-N-methylpyrimidin-4-amine
CID 80863980
[6-(2-chloro-4-nitrophenoxy)-5-methylpyrimidin-4-yl]hydrazine
CID 80921197
1-[6-(2-chloro-5-nitrophenoxy)-3-pyridinyl]-N-methylmethanamine
CID 80633241

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-5-nitrophenoxy)-5-ethyl-N-methylpyrimidin-4-amine?
The IUPAC name of 6-(2-chloro-5-nitrophenoxy)-5-ethyl-N-methylpyrimidin-4-amine (CID 80880394) is 6-(2-chloro-5-nitrophenoxy)-5-ethyl-N-methylpyrimidin-4-amine.
What is the SMILES notation for 6-(2-chloro-5-nitrophenoxy)-5-ethyl-N-methylpyrimidin-4-amine?
The canonical SMILES for 6-(2-chloro-5-nitrophenoxy)-5-ethyl-N-methylpyrimidin-4-amine is CCc1c(NC)ncnc1Oc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 6-(2-chloro-5-nitrophenoxy)-5-ethyl-N-methylpyrimidin-4-amine?
The InChIKey is GJDYDGNTIFAHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3/c1-3-9-12(15-2)16-7-17-13(9)21-11-6-8(18(19)20)4-5-10(11)14/h4-7H,3H2,1-2H3,(H,15,16,17).
What are the key properties of 6-(2-chloro-5-nitrophenoxy)-5-ethyl-N-methylpyrimidin-4-amine?
6-(2-chloro-5-nitrophenoxy)-5-ethyl-N-methylpyrimidin-4-amine has a molecular weight of 308.73 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-5-nitrophenoxy)-5-ethyl-N-methylpyrimidin-4-amine is sourced from PubChem (CID 80880394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).