4,6-dichloro-2-[4-(4-fluorophenyl)phenyl]-5-(3-methoxypropyl)pyrimidine

C20H17Cl2FN2O — CID 139609007

IUPAC4,6-dichloro-2-[4-(4-fluorophenyl)phenyl]-5-(3-methoxypropyl)pyrimidine
SMILESCOCCCc1c(Cl)nc(-c2ccc(-c3ccc(F)cc3)cc2)nc1Cl
InChIInChI=1S/C20H17Cl2FN2O/c1-26-12-2-3-17-18(21)24-20(25-19(17)22)15-6-4-13(5-7-15)14-8-10-16(23)11-9-14/h4-11H,2-3,12H2,1H3
InChIKeyWXNGXAIDQNXERA-UHFFFAOYSA-N
MW391.27 g/mol
LogP5.84
Rot. Bonds6

About 4,6-dichloro-2-[4-(4-fluorophenyl)phenyl]-5-(3-methoxypropyl)pyrimidine

4,6-dichloro-2-[4-(4-fluorophenyl)phenyl]-5-(3-methoxypropyl)pyrimidine (PubChem CID 139609007) has the molecular formula C20H17Cl2FN2O and a molecular weight of 391.27 g/mol. Its IUPAC name is 4,6-dichloro-2-[4-(4-fluorophenyl)phenyl]-5-(3-methoxypropyl)pyrimidine.

Molecular Properties

Compound Name4,6-dichloro-2-[4-(4-fluorophenyl)phenyl]-5-(3-methoxypropyl)pyrimidine
PubChem CID139609007
Molecular FormulaC20H17Cl2FN2O
Molecular Weight391.27 g/mol
Exact Mass390.07
IUPAC Name4,6-dichloro-2-[4-(4-fluorophenyl)phenyl]-5-(3-methoxypropyl)pyrimidine
SMILESCOCCCc1c(Cl)nc(-c2ccc(-c3ccc(F)cc3)cc2)nc1Cl
InChIInChI=1S/C20H17Cl2FN2O/c1-26-12-2-3-17-18(21)24-20(25-19(17)22)15-6-4-13(5-7-15)14-8-10-16(23)11-9-14/h4-11H,2-3,12H2,1H3
InChIKeyWXNGXAIDQNXERA-UHFFFAOYSA-N
XLogP5.84
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.27
LogP ≤ 55.84
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-2-[4-(4-fluorophenyl)phenyl]-5-(3-methoxypropyl)pyrimidine?
The IUPAC name of 4,6-dichloro-2-[4-(4-fluorophenyl)phenyl]-5-(3-methoxypropyl)pyrimidine (CID 139609007) is 4,6-dichloro-2-[4-(4-fluorophenyl)phenyl]-5-(3-methoxypropyl)pyrimidine.
What is the SMILES notation for 4,6-dichloro-2-[4-(4-fluorophenyl)phenyl]-5-(3-methoxypropyl)pyrimidine?
The canonical SMILES for 4,6-dichloro-2-[4-(4-fluorophenyl)phenyl]-5-(3-methoxypropyl)pyrimidine is COCCCc1c(Cl)nc(-c2ccc(-c3ccc(F)cc3)cc2)nc1Cl.
What is the InChIKey of 4,6-dichloro-2-[4-(4-fluorophenyl)phenyl]-5-(3-methoxypropyl)pyrimidine?
The InChIKey is WXNGXAIDQNXERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2FN2O/c1-26-12-2-3-17-18(21)24-20(25-19(17)22)15-6-4-13(5-7-15)14-8-10-16(23)11-9-14/h4-11H,2-3,12H2,1H3.
What are the key properties of 4,6-dichloro-2-[4-(4-fluorophenyl)phenyl]-5-(3-methoxypropyl)pyrimidine?
4,6-dichloro-2-[4-(4-fluorophenyl)phenyl]-5-(3-methoxypropyl)pyrimidine has a molecular weight of 391.27 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-2-[4-(4-fluorophenyl)phenyl]-5-(3-methoxypropyl)pyrimidine is sourced from PubChem (CID 139609007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).