4-chloro-6-(3-fluoro-4-nitrophenoxy)-5-propan-2-ylpyrimidine

C13H11ClFN3O3 — CID 63734023

IUPAC4-chloro-6-(3-fluoro-4-nitrophenoxy)-5-propan-2-ylpyrimidine
SMILESCC(C)c1c(Cl)ncnc1Oc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H11ClFN3O3/c1-7(2)11-12(14)16-6-17-13(11)21-8-3-4-10(18(19)20)9(15)5-8/h3-7H,1-2H3
InChIKeyYRTFLUAKCAOGIW-UHFFFAOYSA-N
MW311.70 g/mol
LogP4.09
Rot. Bonds4

About 4-chloro-6-(3-fluoro-4-nitrophenoxy)-5-propan-2-ylpyrimidine

4-chloro-6-(3-fluoro-4-nitrophenoxy)-5-propan-2-ylpyrimidine (PubChem CID 63734023) has the molecular formula C13H11ClFN3O3 and a molecular weight of 311.70 g/mol. Its IUPAC name is 4-chloro-6-(3-fluoro-4-nitrophenoxy)-5-propan-2-ylpyrimidine.

Molecular Properties

Compound Name4-chloro-6-(3-fluoro-4-nitrophenoxy)-5-propan-2-ylpyrimidine
PubChem CID63734023
Molecular FormulaC13H11ClFN3O3
Molecular Weight311.70 g/mol
Exact Mass311.05
IUPAC Name4-chloro-6-(3-fluoro-4-nitrophenoxy)-5-propan-2-ylpyrimidine
SMILESCC(C)c1c(Cl)ncnc1Oc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H11ClFN3O3/c1-7(2)11-12(14)16-6-17-13(11)21-8-3-4-10(18(19)20)9(15)5-8/h3-7H,1-2H3
InChIKeyYRTFLUAKCAOGIW-UHFFFAOYSA-N
XLogP4.09
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.70
LogP ≤ 54.09
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-(3-bromo-4-fluorophenoxy)-6-chloro-5-propan-2-ylpyrimidine
CID 83232893
6-(3-chloro-4-nitrophenoxy)-5-propan-2-ylpyrimidin-4-amine
CID 80880750
4-chloro-6-(4-fluorophenoxy)-5-propan-2-ylpyrimidine
CID 63734173
4-chloro-6-(2-chloro-4-nitrophenoxy)-5-propan-2-ylpyrimidine
CID 63736070
(1S)-1-[4-(3-fluoro-4-nitrophenoxy)phenyl]ethanamine
CID 63370009
4-chloro-6-(3-methylphenoxy)-5-propan-2-ylpyrimidine
CID 63736411
4-(3-chloro-4-nitrophenoxy)-6-ethyl-5-fluoropyrimidine
CID 166192494
5-chloro-2-(3-chloro-4-nitrophenoxy)-3-fluoropyridine
CID 79733624
4-chloro-6-(2,5-dichlorophenoxy)-5-propan-2-ylpyrimidine
CID 55229855
6-(3-chloro-4-fluorophenoxy)-N-methyl-5-propan-2-ylpyrimidin-4-amine
CID 80876057
4-chloro-5-(chloromethyl)-6-(5-chloro-2-nitrophenoxy)pyrimidine
CID 107088337
4-chloro-5-(chloromethyl)-6-(5-methoxy-2-nitrophenoxy)pyrimidine
CID 107089340

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(3-fluoro-4-nitrophenoxy)-5-propan-2-ylpyrimidine?
The IUPAC name of 4-chloro-6-(3-fluoro-4-nitrophenoxy)-5-propan-2-ylpyrimidine (CID 63734023) is 4-chloro-6-(3-fluoro-4-nitrophenoxy)-5-propan-2-ylpyrimidine.
What is the SMILES notation for 4-chloro-6-(3-fluoro-4-nitrophenoxy)-5-propan-2-ylpyrimidine?
The canonical SMILES for 4-chloro-6-(3-fluoro-4-nitrophenoxy)-5-propan-2-ylpyrimidine is CC(C)c1c(Cl)ncnc1Oc1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 4-chloro-6-(3-fluoro-4-nitrophenoxy)-5-propan-2-ylpyrimidine?
The InChIKey is YRTFLUAKCAOGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN3O3/c1-7(2)11-12(14)16-6-17-13(11)21-8-3-4-10(18(19)20)9(15)5-8/h3-7H,1-2H3.
What are the key properties of 4-chloro-6-(3-fluoro-4-nitrophenoxy)-5-propan-2-ylpyrimidine?
4-chloro-6-(3-fluoro-4-nitrophenoxy)-5-propan-2-ylpyrimidine has a molecular weight of 311.70 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(3-fluoro-4-nitrophenoxy)-5-propan-2-ylpyrimidine is sourced from PubChem (CID 63734023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).