2-chloro-N-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide

C24H20ClN5O2 — CID 46929545

IUPAC2-chloro-N-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide
SMILESCNc1nccc(-c2cccnc2Oc2ccc(NC(=O)c3ccccc3Cl)cc2C)n1
InChIInChI=1S/C24H20ClN5O2/c1-15-14-16(29-22(31)17-6-3-4-8-19(17)25)9-10-21(15)32-23-18(7-5-12-27-23)20-11-13-28-24(26-2)30-20/h3-14H,1-2H3,(H,29,31)(H,26,28,30)
InChIKeyXHCUYQWWUUSZAR-UHFFFAOYSA-N
MW445.91 g/mol
LogP5.59
Rot. Bonds6

About 2-chloro-N-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide

2-chloro-N-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide (PubChem CID 46929545) has the molecular formula C24H20ClN5O2 and a molecular weight of 445.91 g/mol. Its IUPAC name is 2-chloro-N-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide
PubChem CID46929545
Molecular FormulaC24H20ClN5O2
Molecular Weight445.91 g/mol
Exact Mass445.13
IUPAC Name2-chloro-N-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide
SMILESCNc1nccc(-c2cccnc2Oc2ccc(NC(=O)c3ccccc3Cl)cc2C)n1
InChIInChI=1S/C24H20ClN5O2/c1-15-14-16(29-22(31)17-6-3-4-8-19(17)25)9-10-21(15)32-23-18(7-5-12-27-23)20-11-13-28-24(26-2)30-20/h3-14H,1-2H3,(H,29,31)(H,26,28,30)
InChIKeyXHCUYQWWUUSZAR-UHFFFAOYSA-N
XLogP5.59
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.91
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide?
The IUPAC name of 2-chloro-N-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide (CID 46929545) is 2-chloro-N-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide is CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)c3ccccc3Cl)cc2C)n1.
What is the InChIKey of 2-chloro-N-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide?
The InChIKey is XHCUYQWWUUSZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN5O2/c1-15-14-16(29-22(31)17-6-3-4-8-19(17)25)9-10-21(15)32-23-18(7-5-12-27-23)20-11-13-28-24(26-2)30-20/h3-14H,1-2H3,(H,29,31)(H,26,28,30).
What are the key properties of 2-chloro-N-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide?
2-chloro-N-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide has a molecular weight of 445.91 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide is sourced from PubChem (CID 46929545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).