5-(3-bromophenyl)-4,6-dichloro-2-(oxolan-2-yl)pyrimidine

C14H11BrCl2N2O — CID 79440196

IUPAC5-(3-bromophenyl)-4,6-dichloro-2-(oxolan-2-yl)pyrimidine
SMILESClc1nc(C2CCCO2)nc(Cl)c1-c1cccc(Br)c1
InChIInChI=1S/C14H11BrCl2N2O/c15-9-4-1-3-8(7-9)11-12(16)18-14(19-13(11)17)10-5-2-6-20-10/h1,3-4,7,10H,2,5-6H2
InChIKeyAXXSTZDLDKCWJX-UHFFFAOYSA-N
MW374.07 g/mol
LogP5.06
Rot. Bonds2

About 5-(3-bromophenyl)-4,6-dichloro-2-(oxolan-2-yl)pyrimidine

5-(3-bromophenyl)-4,6-dichloro-2-(oxolan-2-yl)pyrimidine (PubChem CID 79440196) has the molecular formula C14H11BrCl2N2O and a molecular weight of 374.07 g/mol. Its IUPAC name is 5-(3-bromophenyl)-4,6-dichloro-2-(oxolan-2-yl)pyrimidine.

Molecular Properties

Compound Name5-(3-bromophenyl)-4,6-dichloro-2-(oxolan-2-yl)pyrimidine
PubChem CID79440196
Molecular FormulaC14H11BrCl2N2O
Molecular Weight374.07 g/mol
Exact Mass371.94
IUPAC Name5-(3-bromophenyl)-4,6-dichloro-2-(oxolan-2-yl)pyrimidine
SMILESClc1nc(C2CCCO2)nc(Cl)c1-c1cccc(Br)c1
InChIInChI=1S/C14H11BrCl2N2O/c15-9-4-1-3-8(7-9)11-12(16)18-14(19-13(11)17)10-5-2-6-20-10/h1,3-4,7,10H,2,5-6H2
InChIKeyAXXSTZDLDKCWJX-UHFFFAOYSA-N
XLogP5.06
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.07
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-4,6-dichloro-2-(oxolan-2-yl)pyrimidine?
The IUPAC name of 5-(3-bromophenyl)-4,6-dichloro-2-(oxolan-2-yl)pyrimidine (CID 79440196) is 5-(3-bromophenyl)-4,6-dichloro-2-(oxolan-2-yl)pyrimidine.
What is the SMILES notation for 5-(3-bromophenyl)-4,6-dichloro-2-(oxolan-2-yl)pyrimidine?
The canonical SMILES for 5-(3-bromophenyl)-4,6-dichloro-2-(oxolan-2-yl)pyrimidine is Clc1nc(C2CCCO2)nc(Cl)c1-c1cccc(Br)c1.
What is the InChIKey of 5-(3-bromophenyl)-4,6-dichloro-2-(oxolan-2-yl)pyrimidine?
The InChIKey is AXXSTZDLDKCWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrCl2N2O/c15-9-4-1-3-8(7-9)11-12(16)18-14(19-13(11)17)10-5-2-6-20-10/h1,3-4,7,10H,2,5-6H2.
What are the key properties of 5-(3-bromophenyl)-4,6-dichloro-2-(oxolan-2-yl)pyrimidine?
5-(3-bromophenyl)-4,6-dichloro-2-(oxolan-2-yl)pyrimidine has a molecular weight of 374.07 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-4,6-dichloro-2-(oxolan-2-yl)pyrimidine is sourced from PubChem (CID 79440196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).