N-(1,3-benzodioxol-5-ylmethyl)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]benzamide

C26H21N3O5 — CID 53021089

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]benzamide
SMILESCOc1ccc(Oc2cc(-c3ccc(C(=O)NCc4ccc5c(c4)OCO5)cc3)ncn2)cc1
InChIInChI=1S/C26H21N3O5/c1-31-20-7-9-21(10-8-20)34-25-13-22(28-15-29-25)18-3-5-19(6-4-18)26(30)27-14-17-2-11-23-24(12-17)33-16-32-23/h2-13,15H,14,16H2,1H3,(H,27,30)
InChIKeyYUUDHBLKEVUMMX-UHFFFAOYSA-N
MW455.47 g/mol
LogP4.60
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]benzamide

N-(1,3-benzodioxol-5-ylmethyl)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]benzamide (PubChem CID 53021089) has the molecular formula C26H21N3O5 and a molecular weight of 455.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]benzamide
PubChem CID53021089
Molecular FormulaC26H21N3O5
Molecular Weight455.47 g/mol
Exact Mass455.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]benzamide
SMILESCOc1ccc(Oc2cc(-c3ccc(C(=O)NCc4ccc5c(c4)OCO5)cc3)ncn2)cc1
InChIInChI=1S/C26H21N3O5/c1-31-20-7-9-21(10-8-20)34-25-13-22(28-15-29-25)18-3-5-19(6-4-18)26(30)27-14-17-2-11-23-24(12-17)33-16-32-23/h2-13,15H,14,16H2,1H3,(H,27,30)
InChIKeyYUUDHBLKEVUMMX-UHFFFAOYSA-N
XLogP4.60
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[4-(diethylamino)phenyl]methyl]-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]benzamide
CID 53115089
N-(1,3-benzodioxol-5-ylmethyl)-4-[6-(3-methoxyphenoxy)pyridazin-3-yl]benzamide
CID 46386955
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methoxyphenyl)pyridine-3-carboxamide
CID 53010769
6-(1,3-benzodioxol-5-ylmethylamino)-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide
CID 109349139
3-[6-(4-methoxyphenoxy)pyrimidin-4-yl]-N-[(3-methylphenyl)methyl]benzamide
CID 53021217
3-[6-(3-methoxyphenoxy)pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]benzamide
CID 53021261
N-[2-(cyclohexen-1-yl)ethyl]-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]benzamide
CID 53115084
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxybenzamide
CID 670515
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methoxyanilino)pyridine-3-carboxamide
CID 109234623
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 84555699
N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide
CID 171432416
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-[(4-methoxybenzoyl)amino]acetate
CID 8788157

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]benzamide (CID 53021089) is N-(1,3-benzodioxol-5-ylmethyl)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]benzamide is COc1ccc(Oc2cc(-c3ccc(C(=O)NCc4ccc5c(c4)OCO5)cc3)ncn2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]benzamide?
The InChIKey is YUUDHBLKEVUMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O5/c1-31-20-7-9-21(10-8-20)34-25-13-22(28-15-29-25)18-3-5-19(6-4-18)26(30)27-14-17-2-11-23-24(12-17)33-16-32-23/h2-13,15H,14,16H2,1H3,(H,27,30).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]benzamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]benzamide has a molecular weight of 455.47 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]benzamide is sourced from PubChem (CID 53021089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).