5-chloro-N-(2-phenylpyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C19H14ClN3O3 — CID 134009427

IUPAC5-chloro-N-(2-phenylpyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESO=C(Nc1cnc(-c2ccccc2)nc1)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C19H14ClN3O3/c20-15-8-13(9-16-17(15)26-7-6-25-16)19(24)23-14-10-21-18(22-11-14)12-4-2-1-3-5-12/h1-5,8-11H,6-7H2,(H,23,24)
InChIKeyNPXLFKUHRCJUOH-UHFFFAOYSA-N
MW367.79 g/mol
LogP3.82
Rot. Bonds3

About 5-chloro-N-(2-phenylpyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide

5-chloro-N-(2-phenylpyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 134009427) has the molecular formula C19H14ClN3O3 and a molecular weight of 367.79 g/mol. Its IUPAC name is 5-chloro-N-(2-phenylpyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(2-phenylpyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID134009427
Molecular FormulaC19H14ClN3O3
Molecular Weight367.79 g/mol
Exact Mass367.07
IUPAC Name5-chloro-N-(2-phenylpyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESO=C(Nc1cnc(-c2ccccc2)nc1)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C19H14ClN3O3/c20-15-8-13(9-16-17(15)26-7-6-25-16)19(24)23-14-10-21-18(22-11-14)12-4-2-1-3-5-12/h1-5,8-11H,6-7H2,(H,23,24)
InChIKeyNPXLFKUHRCJUOH-UHFFFAOYSA-N
XLogP3.82
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.79
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-(2-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 17436108
6-chloro-N-(2-chlorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 29195478
5-chloro-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 86843309
5-chloro-N-(2-propoxyphenyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 30236034
5-chloro-N-[2-(2-methylpropoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55888566
5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 43236687
2-chloro-6-methyl-N-(2-phenylpyrimidin-5-yl)pyridine-4-carboxamide
CID 99612025
6-chloro-N-(3-chloro-4-methylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 7668061
N-(benzimidazol-1-yl)-5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 34334261
5-chloro-N-isoquinolin-5-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 29372005
N-(2-benzamidoethyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 38230683
6-chloro-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 7668576

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2-phenylpyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of 5-chloro-N-(2-phenylpyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 134009427) is 5-chloro-N-(2-phenylpyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for 5-chloro-N-(2-phenylpyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for 5-chloro-N-(2-phenylpyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide is O=C(Nc1cnc(-c2ccccc2)nc1)c1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of 5-chloro-N-(2-phenylpyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is NPXLFKUHRCJUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O3/c20-15-8-13(9-16-17(15)26-7-6-25-16)19(24)23-14-10-21-18(22-11-14)12-4-2-1-3-5-12/h1-5,8-11H,6-7H2,(H,23,24).
What are the key properties of 5-chloro-N-(2-phenylpyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
5-chloro-N-(2-phenylpyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 367.79 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(2-phenylpyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 134009427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).