N-(4-bromophenyl)-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide

C23H18BrN5O2 — CID 71602988

IUPACN-(4-bromophenyl)-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(Br)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C23H18BrN5O2/c1-31-21-9-4-15(22(30)27-18-7-5-17(24)6-8-18)13-20(21)29-23-26-12-10-19(28-23)16-3-2-11-25-14-16/h2-14H,1H3,(H,27,30)(H,26,28,29)
InChIKeyKWLXWXYINQHVEA-UHFFFAOYSA-N
MW476.33 g/mol
LogP5.31
Rot. Bonds6

About N-(4-bromophenyl)-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide

N-(4-bromophenyl)-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (PubChem CID 71602988) has the molecular formula C23H18BrN5O2 and a molecular weight of 476.33 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
PubChem CID71602988
Molecular FormulaC23H18BrN5O2
Molecular Weight476.33 g/mol
Exact Mass475.06
IUPAC NameN-(4-bromophenyl)-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(Br)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C23H18BrN5O2/c1-31-21-9-4-15(22(30)27-18-7-5-17(24)6-8-18)13-20(21)29-23-26-12-10-19(28-23)16-3-2-11-25-14-16/h2-14H,1H3,(H,27,30)(H,26,28,29)
InChIKeyKWLXWXYINQHVEA-UHFFFAOYSA-N
XLogP5.31
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.33
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The IUPAC name of N-(4-bromophenyl)-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (CID 71602988) is N-(4-bromophenyl)-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide.
What is the SMILES notation for N-(4-bromophenyl)-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The canonical SMILES for N-(4-bromophenyl)-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide is COc1ccc(C(=O)Nc2ccc(Br)cc2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of N-(4-bromophenyl)-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The InChIKey is KWLXWXYINQHVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN5O2/c1-31-21-9-4-15(22(30)27-18-7-5-17(24)6-8-18)13-20(21)29-23-26-12-10-19(28-23)16-3-2-11-25-14-16/h2-14H,1H3,(H,27,30)(H,26,28,29).
What are the key properties of N-(4-bromophenyl)-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
N-(4-bromophenyl)-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide has a molecular weight of 476.33 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 71602988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).