4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-6-methylpyrimidine

C13H10ClFN2O2 — CID 66000637

IUPAC4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-6-methylpyrimidine
SMILESCc1nc(-c2ccc3c(c2)OCCO3)nc(Cl)c1F
InChIInChI=1S/C13H10ClFN2O2/c1-7-11(15)12(14)17-13(16-7)8-2-3-9-10(6-8)19-5-4-18-9/h2-3,6H,4-5H2,1H3
InChIKeyWWJGYSVZDDBGKT-UHFFFAOYSA-N
MW280.69 g/mol
LogP3.02
Rot. Bonds1

About 4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-6-methylpyrimidine

4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-6-methylpyrimidine (PubChem CID 66000637) has the molecular formula C13H10ClFN2O2 and a molecular weight of 280.69 g/mol. Its IUPAC name is 4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-6-methylpyrimidine.

Molecular Properties

Compound Name4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-6-methylpyrimidine
PubChem CID66000637
Molecular FormulaC13H10ClFN2O2
Molecular Weight280.69 g/mol
Exact Mass280.04
IUPAC Name4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-6-methylpyrimidine
SMILESCc1nc(-c2ccc3c(c2)OCCO3)nc(Cl)c1F
InChIInChI=1S/C13H10ClFN2O2/c1-7-11(15)12(14)17-13(16-7)8-2-3-9-10(6-8)19-5-4-18-9/h2-3,6H,4-5H2,1H3
InChIKeyWWJGYSVZDDBGKT-UHFFFAOYSA-N
XLogP3.02
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.69
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Chloro-4-(3,4-dimethoxyphenyl)-6-phenylpyrimidine
CID 2058821
US11559538, Example 124
CID 147332594
(8E)-4-(3,4-dimethoxyphenyl)-8-[(3,4-dimethoxyphenyl)methylidene]-2-methyl-6,7-dihydro-5H-quinazoline
CID 76325171
4-[6-(4-Chlorophenyl)-2-methylpyrimidin-4-yl]-2-methoxyphenol
CID 145959772
4-(3-Methoxy-4-prop-2-ynoxyphenyl)-2-methyl-6-(4-prop-2-ynoxyphenyl)pyrimidine
CID 155521322
4-(3-Ethoxy-4-prop-2-ynoxyphenyl)-2-methyl-6-(4-prop-2-ynoxyphenyl)pyrimidine
CID 155524602
6-Chloro-2-(3-ethoxy-4-methoxyphenyl)-4-phenylquinazoline
CID 168281242
US11559538, Example 22
CID 148512181
4-Chloro-6,7-dimethoxy-2-phenylquinazoline
CID 7131387
7-(Benzyloxy)-2,4-dichloro-6-methoxyquinazoline
CID 21851253
4-Chloro-6,7-dimethoxy-2-methylquinazoline
CID 10490150
4-(4-Chlorophenyl)-6-(3,4-dimethoxyphenyl)pyrimidin-2-amine
CID 75360140

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-6-methylpyrimidine?
The IUPAC name of 4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-6-methylpyrimidine (CID 66000637) is 4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-6-methylpyrimidine.
What is the SMILES notation for 4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-6-methylpyrimidine?
The canonical SMILES for 4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-6-methylpyrimidine is Cc1nc(-c2ccc3c(c2)OCCO3)nc(Cl)c1F.
What is the InChIKey of 4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-6-methylpyrimidine?
The InChIKey is WWJGYSVZDDBGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2O2/c1-7-11(15)12(14)17-13(16-7)8-2-3-9-10(6-8)19-5-4-18-9/h2-3,6H,4-5H2,1H3.
What are the key properties of 4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-6-methylpyrimidine?
4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-6-methylpyrimidine has a molecular weight of 280.69 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-6-methylpyrimidine is sourced from PubChem (CID 66000637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).