2-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidine

C13H11ClN2O2 — CID 79072757

IUPAC2-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidine
SMILESClc1nccc(-c2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C13H11ClN2O2/c14-13-15-5-4-10(16-13)9-2-3-11-12(8-9)18-7-1-6-17-11/h2-5,8H,1,6-7H2
InChIKeyNDKPQGSLQAEVCR-UHFFFAOYSA-N
MW262.70 g/mol
LogP2.96
Rot. Bonds1

About 2-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidine

2-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidine (PubChem CID 79072757) has the molecular formula C13H11ClN2O2 and a molecular weight of 262.70 g/mol. Its IUPAC name is 2-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidine.

Molecular Properties

Compound Name2-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidine
PubChem CID79072757
Molecular FormulaC13H11ClN2O2
Molecular Weight262.70 g/mol
Exact Mass262.05
IUPAC Name2-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidine
SMILESClc1nccc(-c2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C13H11ClN2O2/c14-13-15-5-4-10(16-13)9-2-3-11-12(8-9)18-7-1-6-17-11/h2-5,8H,1,6-7H2
InChIKeyNDKPQGSLQAEVCR-UHFFFAOYSA-N
XLogP2.96
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.70
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrimidine
CID 116903863
5-chloro-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazole
CID 80645898
3-chloro-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazine
CID 43583883
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole
CID 82129027
4-(1,3-benzodioxol-5-yl)-2-(chloromethyl)pyrimidine
CID 116899243
2-bromo-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-oxazole
CID 102974620
4,6-dichloro-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-fluoropyrimidine
CID 80550965
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole
CID 82115637
4-(1,3-benzodioxol-5-yl)pyrimidine-2-carbaldehyde
CID 83918199
4-(1,3-benzodioxol-5-yl)-2-methoxypyrimidine
CID 116903746
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenylpiperazin-1-yl)pyrimidine
CID 171989140
2-chloro-4-naphthalen-2-ylpyrimidine;ethane
CID 90837684

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidine?
The IUPAC name of 2-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidine (CID 79072757) is 2-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidine.
What is the SMILES notation for 2-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidine?
The canonical SMILES for 2-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidine is Clc1nccc(-c2ccc3c(c2)OCCCO3)n1.
What is the InChIKey of 2-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidine?
The InChIKey is NDKPQGSLQAEVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O2/c14-13-15-5-4-10(16-13)9-2-3-11-12(8-9)18-7-1-6-17-11/h2-5,8H,1,6-7H2.
What are the key properties of 2-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidine?
2-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidine has a molecular weight of 262.70 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidine is sourced from PubChem (CID 79072757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).