4,6-dichloro-5-(4-fluorophenyl)-2-(propoxymethyl)pyrimidine

C14H13Cl2FN2O — CID 79438291

IUPAC4,6-dichloro-5-(4-fluorophenyl)-2-(propoxymethyl)pyrimidine
SMILESCCCOCc1nc(Cl)c(-c2ccc(F)cc2)c(Cl)n1
InChIInChI=1S/C14H13Cl2FN2O/c1-2-7-20-8-11-18-13(15)12(14(16)19-11)9-3-5-10(17)6-4-9/h3-6H,2,7-8H2,1H3
InChIKeyGMSRINJFWMRDBB-UHFFFAOYSA-N
MW315.17 g/mol
LogP4.52
Rot. Bonds5

About 4,6-dichloro-5-(4-fluorophenyl)-2-(propoxymethyl)pyrimidine

4,6-dichloro-5-(4-fluorophenyl)-2-(propoxymethyl)pyrimidine (PubChem CID 79438291) has the molecular formula C14H13Cl2FN2O and a molecular weight of 315.17 g/mol. Its IUPAC name is 4,6-dichloro-5-(4-fluorophenyl)-2-(propoxymethyl)pyrimidine.

Molecular Properties

Compound Name4,6-dichloro-5-(4-fluorophenyl)-2-(propoxymethyl)pyrimidine
PubChem CID79438291
Molecular FormulaC14H13Cl2FN2O
Molecular Weight315.17 g/mol
Exact Mass314.04
IUPAC Name4,6-dichloro-5-(4-fluorophenyl)-2-(propoxymethyl)pyrimidine
SMILESCCCOCc1nc(Cl)c(-c2ccc(F)cc2)c(Cl)n1
InChIInChI=1S/C14H13Cl2FN2O/c1-2-7-20-8-11-18-13(15)12(14(16)19-11)9-3-5-10(17)6-4-9/h3-6H,2,7-8H2,1H3
InChIKeyGMSRINJFWMRDBB-UHFFFAOYSA-N
XLogP4.52
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-5-(4-fluorophenyl)-2-(propoxymethyl)pyrimidine?
The IUPAC name of 4,6-dichloro-5-(4-fluorophenyl)-2-(propoxymethyl)pyrimidine (CID 79438291) is 4,6-dichloro-5-(4-fluorophenyl)-2-(propoxymethyl)pyrimidine.
What is the SMILES notation for 4,6-dichloro-5-(4-fluorophenyl)-2-(propoxymethyl)pyrimidine?
The canonical SMILES for 4,6-dichloro-5-(4-fluorophenyl)-2-(propoxymethyl)pyrimidine is CCCOCc1nc(Cl)c(-c2ccc(F)cc2)c(Cl)n1.
What is the InChIKey of 4,6-dichloro-5-(4-fluorophenyl)-2-(propoxymethyl)pyrimidine?
The InChIKey is GMSRINJFWMRDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2FN2O/c1-2-7-20-8-11-18-13(15)12(14(16)19-11)9-3-5-10(17)6-4-9/h3-6H,2,7-8H2,1H3.
What are the key properties of 4,6-dichloro-5-(4-fluorophenyl)-2-(propoxymethyl)pyrimidine?
4,6-dichloro-5-(4-fluorophenyl)-2-(propoxymethyl)pyrimidine has a molecular weight of 315.17 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-5-(4-fluorophenyl)-2-(propoxymethyl)pyrimidine is sourced from PubChem (CID 79438291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).