4-chloro-6-(2-fluoro-6-nitrophenoxy)-5-propylpyrimidine

C13H11ClFN3O3 — CID 104831666

IUPAC4-chloro-6-(2-fluoro-6-nitrophenoxy)-5-propylpyrimidine
SMILESCCCc1c(Cl)ncnc1Oc1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H11ClFN3O3/c1-2-4-8-12(14)16-7-17-13(8)21-11-9(15)5-3-6-10(11)18(19)20/h3,5-7H,2,4H2,1H3
InChIKeyKZQSGCSWOIDCMN-UHFFFAOYSA-N
MW311.70 g/mol
LogP3.92
Rot. Bonds5

About 4-chloro-6-(2-fluoro-6-nitrophenoxy)-5-propylpyrimidine

4-chloro-6-(2-fluoro-6-nitrophenoxy)-5-propylpyrimidine (PubChem CID 104831666) has the molecular formula C13H11ClFN3O3 and a molecular weight of 311.70 g/mol. Its IUPAC name is 4-chloro-6-(2-fluoro-6-nitrophenoxy)-5-propylpyrimidine.

Molecular Properties

Compound Name4-chloro-6-(2-fluoro-6-nitrophenoxy)-5-propylpyrimidine
PubChem CID104831666
Molecular FormulaC13H11ClFN3O3
Molecular Weight311.70 g/mol
Exact Mass311.05
IUPAC Name4-chloro-6-(2-fluoro-6-nitrophenoxy)-5-propylpyrimidine
SMILESCCCc1c(Cl)ncnc1Oc1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H11ClFN3O3/c1-2-4-8-12(14)16-7-17-13(8)21-11-9(15)5-3-6-10(11)18(19)20/h3,5-7H,2,4H2,1H3
InChIKeyKZQSGCSWOIDCMN-UHFFFAOYSA-N
XLogP3.92
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.70
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-chloro-5-(chloromethyl)-6-(2-fluoro-6-nitrophenoxy)pyrimidine
CID 107089174
4-chloro-5-ethyl-6-(2-methyl-3-nitrophenoxy)pyrimidine
CID 63735054
6-(2-chloro-6-nitrophenoxy)-5-ethylpyrimidin-4-amine
CID 107719391
2,3,5-trichloro-6-(2-fluoro-6-nitrophenoxy)pyridine
CID 102749797
4-chloro-6-(4-fluorophenoxy)-5-propylpyrimidine
CID 63734172
1-[2-(2-fluoro-6-nitrophenoxy)phenyl]propan-1-one
CID 104831813
3,5-dichloro-6-(2-fluoro-6-nitrophenoxy)-N-methylpyridin-2-amine
CID 102761161
4-chloro-6-(2-ethoxyphenoxy)-5-propylpyrimidine
CID 63734858
2-(2-fluoro-6-nitrophenoxy)pyrimidine-5-carbaldehyde
CID 104831877
4-chloro-6-(2-methylsulfanylphenoxy)-5-propylpyrimidine
CID 63734722
5-(6-chloro-5-propylpyrimidin-4-yl)oxyquinoline
CID 103044702
4-chloro-5-(chloromethyl)-6-(5-chloro-2-nitrophenoxy)pyrimidine
CID 107088337

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(2-fluoro-6-nitrophenoxy)-5-propylpyrimidine?
The IUPAC name of 4-chloro-6-(2-fluoro-6-nitrophenoxy)-5-propylpyrimidine (CID 104831666) is 4-chloro-6-(2-fluoro-6-nitrophenoxy)-5-propylpyrimidine.
What is the SMILES notation for 4-chloro-6-(2-fluoro-6-nitrophenoxy)-5-propylpyrimidine?
The canonical SMILES for 4-chloro-6-(2-fluoro-6-nitrophenoxy)-5-propylpyrimidine is CCCc1c(Cl)ncnc1Oc1c(F)cccc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-6-(2-fluoro-6-nitrophenoxy)-5-propylpyrimidine?
The InChIKey is KZQSGCSWOIDCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN3O3/c1-2-4-8-12(14)16-7-17-13(8)21-11-9(15)5-3-6-10(11)18(19)20/h3,5-7H,2,4H2,1H3.
What are the key properties of 4-chloro-6-(2-fluoro-6-nitrophenoxy)-5-propylpyrimidine?
4-chloro-6-(2-fluoro-6-nitrophenoxy)-5-propylpyrimidine has a molecular weight of 311.70 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(2-fluoro-6-nitrophenoxy)-5-propylpyrimidine is sourced from PubChem (CID 104831666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).