4,6-dichloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-fluoropyrimidine

C12H7Cl2FN2O2 — CID 80550351

IUPAC4,6-dichloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-fluoropyrimidine
SMILESFc1c(Cl)nc(C2COc3ccccc3O2)nc1Cl
InChIInChI=1S/C12H7Cl2FN2O2/c13-10-9(15)11(14)17-12(16-10)8-5-18-6-3-1-2-4-7(6)19-8/h1-4,8H,5H2
InChIKeyLNLSCLFZDAPBSH-UHFFFAOYSA-N
MW301.10 g/mol
LogP3.43
Rot. Bonds1

About 4,6-dichloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-fluoropyrimidine

4,6-dichloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-fluoropyrimidine (PubChem CID 80550351) has the molecular formula C12H7Cl2FN2O2 and a molecular weight of 301.10 g/mol. Its IUPAC name is 4,6-dichloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-fluoropyrimidine.

Molecular Properties

Compound Name4,6-dichloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-fluoropyrimidine
PubChem CID80550351
Molecular FormulaC12H7Cl2FN2O2
Molecular Weight301.10 g/mol
Exact Mass299.99
IUPAC Name4,6-dichloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-fluoropyrimidine
SMILESFc1c(Cl)nc(C2COc3ccccc3O2)nc1Cl
InChIInChI=1S/C12H7Cl2FN2O2/c13-10-9(15)11(14)17-12(16-10)8-5-18-6-3-1-2-4-7(6)19-8/h1-4,8H,5H2
InChIKeyLNLSCLFZDAPBSH-UHFFFAOYSA-N
XLogP3.43
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.10
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-Chloro-2-methyl-6-[2-(2,2,2-trifluoroethoxy)phenoxy]pyrimidine
CID 52882426
4,6-Dichloro-5-(2-methoxyphenoxy)-2-trifluoromethylpyrimidine
CID 18184264
4,6-Dichloro-5-(2-fluoro-6-methoxyphenoxy)pyrimidine
CID 19095657
4,6-Dichloro-5-(5-fluoro-2-methoxy-phenoxy)-pyrimidine
CID 19095715
4,6-Dichloro-5-(4-fluoro-2-methoxyphenoxy)pyrimidine
CID 19095783
4,6-Dichloro-5-(4-fluoro-2-methoxyphenoxy)-2-methylpyrimidine
CID 19095794
4,6-Dichloro-2-[(2-fluorophenyl)methyl]-5-(2-methoxyphenoxy)pyrimidine
CID 172230914
4,6-Dichloro-2-[(4-fluorophenyl)methyl]-5-(2-methoxyphenoxy)pyrimidine
CID 172230921
4,6-Dichloro-2-[(3-fluorophenyl)methyl]-5-(2-methoxyphenoxy)pyrimidine
CID 172230936
4-Chloro-6-[2-(2,2,2-trifluoroethoxy)phenoxy]pyrimidin-2-amine
CID 52476986
2-(2,3-Dihydro-1,4-benzodioxin-3-yl)-5-fluoro-6-methylpyrimidin-4-amine
CID 65997778
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-fluoro-N,6-dimethylpyrimidin-4-amine
CID 65997989

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-fluoropyrimidine?
The IUPAC name of 4,6-dichloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-fluoropyrimidine (CID 80550351) is 4,6-dichloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-fluoropyrimidine.
What is the SMILES notation for 4,6-dichloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-fluoropyrimidine?
The canonical SMILES for 4,6-dichloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-fluoropyrimidine is Fc1c(Cl)nc(C2COc3ccccc3O2)nc1Cl.
What is the InChIKey of 4,6-dichloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-fluoropyrimidine?
The InChIKey is LNLSCLFZDAPBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2FN2O2/c13-10-9(15)11(14)17-12(16-10)8-5-18-6-3-1-2-4-7(6)19-8/h1-4,8H,5H2.
What are the key properties of 4,6-dichloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-fluoropyrimidine?
4,6-dichloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-fluoropyrimidine has a molecular weight of 301.10 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-fluoropyrimidine is sourced from PubChem (CID 80550351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).