4,6-dichloro-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-fluoropyrimidine

C13H9Cl2FN2O2 — CID 80550965

IUPAC4,6-dichloro-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-fluoropyrimidine
SMILESFc1c(Cl)nc(-c2ccc3c(c2)OCCCO3)nc1Cl
InChIInChI=1S/C13H9Cl2FN2O2/c14-11-10(16)12(15)18-13(17-11)7-2-3-8-9(6-7)20-5-1-4-19-8/h2-3,6H,1,4-5H2
InChIKeySOEIVYNMTUPQMR-UHFFFAOYSA-N
MW315.13 g/mol
LogP3.75
Rot. Bonds1

About 4,6-dichloro-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-fluoropyrimidine

4,6-dichloro-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-fluoropyrimidine (PubChem CID 80550965) has the molecular formula C13H9Cl2FN2O2 and a molecular weight of 315.13 g/mol. Its IUPAC name is 4,6-dichloro-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-fluoropyrimidine.

Molecular Properties

Compound Name4,6-dichloro-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-fluoropyrimidine
PubChem CID80550965
Molecular FormulaC13H9Cl2FN2O2
Molecular Weight315.13 g/mol
Exact Mass314.00
IUPAC Name4,6-dichloro-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-fluoropyrimidine
SMILESFc1c(Cl)nc(-c2ccc3c(c2)OCCCO3)nc1Cl
InChIInChI=1S/C13H9Cl2FN2O2/c14-11-10(16)12(15)18-13(17-11)7-2-3-8-9(6-7)20-5-1-4-19-8/h2-3,6H,1,4-5H2
InChIKeySOEIVYNMTUPQMR-UHFFFAOYSA-N
XLogP3.75
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.13
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyrimidine
CID 43557784
2-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidine
CID 79072757
[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methyl-1,3,5-triazin-2-yl]methanamine
CID 96668348
3-chloro-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazine
CID 43583883
5-chloro-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazole
CID 80645898
4-chloro-6-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine
CID 63352760
4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethylpyrimidine
CID 43557902
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyrimidin-4-amine
CID 62203853
4,6-dichloro-5-fluoro-2-(4-fluoro-3-methylphenyl)pyrimidine
CID 80550185
4,6-dichloro-2-(3-chloro-4-methylphenyl)-5-fluoropyrimidine
CID 106818033
7-naphthalen-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 22299009
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazol-5-amine
CID 82079467

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-fluoropyrimidine?
The IUPAC name of 4,6-dichloro-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-fluoropyrimidine (CID 80550965) is 4,6-dichloro-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-fluoropyrimidine.
What is the SMILES notation for 4,6-dichloro-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-fluoropyrimidine?
The canonical SMILES for 4,6-dichloro-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-fluoropyrimidine is Fc1c(Cl)nc(-c2ccc3c(c2)OCCCO3)nc1Cl.
What is the InChIKey of 4,6-dichloro-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-fluoropyrimidine?
The InChIKey is SOEIVYNMTUPQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2FN2O2/c14-11-10(16)12(15)18-13(17-11)7-2-3-8-9(6-7)20-5-1-4-19-8/h2-3,6H,1,4-5H2.
What are the key properties of 4,6-dichloro-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-fluoropyrimidine?
4,6-dichloro-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-fluoropyrimidine has a molecular weight of 315.13 g/mol, XLogP of 3.75, 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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-fluoropyrimidine is sourced from PubChem (CID 80550965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).