6-chloro-N-(pyrimidin-5-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine

C13H12ClN3O2 — CID 62759342

IUPAC6-chloro-N-(pyrimidin-5-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESClc1cc2c(cc1NCc1cncnc1)OCCO2
InChIInChI=1S/C13H12ClN3O2/c14-10-3-12-13(19-2-1-18-12)4-11(10)17-7-9-5-15-8-16-6-9/h3-6,8,17H,1-2,7H2
InChIKeyLVTRAKSYYKVHBH-UHFFFAOYSA-N
MW277.71 g/mol
LogP2.51
Rot. Bonds3

About 6-chloro-N-(pyrimidin-5-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine

6-chloro-N-(pyrimidin-5-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine (PubChem CID 62759342) has the molecular formula C13H12ClN3O2 and a molecular weight of 277.71 g/mol. Its IUPAC name is 6-chloro-N-(pyrimidin-5-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine.

Molecular Properties

Compound Name6-chloro-N-(pyrimidin-5-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine
PubChem CID62759342
Molecular FormulaC13H12ClN3O2
Molecular Weight277.71 g/mol
Exact Mass277.06
IUPAC Name6-chloro-N-(pyrimidin-5-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESClc1cc2c(cc1NCc1cncnc1)OCCO2
InChIInChI=1S/C13H12ClN3O2/c14-10-3-12-13(19-2-1-18-12)4-11(10)17-7-9-5-15-8-16-6-9/h3-6,8,17H,1-2,7H2
InChIKeyLVTRAKSYYKVHBH-UHFFFAOYSA-N
XLogP2.51
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(pyrimidin-5-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine?
The IUPAC name of 6-chloro-N-(pyrimidin-5-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine (CID 62759342) is 6-chloro-N-(pyrimidin-5-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine.
What is the SMILES notation for 6-chloro-N-(pyrimidin-5-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine?
The canonical SMILES for 6-chloro-N-(pyrimidin-5-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine is Clc1cc2c(cc1NCc1cncnc1)OCCO2.
What is the InChIKey of 6-chloro-N-(pyrimidin-5-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine?
The InChIKey is LVTRAKSYYKVHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2/c14-10-3-12-13(19-2-1-18-12)4-11(10)17-7-9-5-15-8-16-6-9/h3-6,8,17H,1-2,7H2.
What are the key properties of 6-chloro-N-(pyrimidin-5-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine?
6-chloro-N-(pyrimidin-5-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine has a molecular weight of 277.71 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(pyrimidin-5-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine is sourced from PubChem (CID 62759342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).