N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[(5-methyl-4-phenylpyrimidin-2-yl)amino]benzamide

C31H33N5O3 — CID 141359112

IUPACN-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[(5-methyl-4-phenylpyrimidin-2-yl)amino]benzamide
SMILESCc1ccc(OCCN2CCOCC2)cc1NC(=O)c1ccc(Nc2ncc(C)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C31H33N5O3/c1-22-8-13-27(39-19-16-36-14-17-38-18-15-36)20-28(22)34-30(37)25-9-11-26(12-10-25)33-31-32-21-23(2)29(35-31)24-6-4-3-5-7-24/h3-13,20-21H,14-19H2,1-2H3,(H,34,37)(H,32,33,35)
InChIKeyICXZVNJWHOUSAX-UHFFFAOYSA-N
MW523.64 g/mol
LogP5.47
Rot. Bonds9

About N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[(5-methyl-4-phenylpyrimidin-2-yl)amino]benzamide

N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[(5-methyl-4-phenylpyrimidin-2-yl)amino]benzamide (PubChem CID 141359112) has the molecular formula C31H33N5O3 and a molecular weight of 523.64 g/mol. Its IUPAC name is N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[(5-methyl-4-phenylpyrimidin-2-yl)amino]benzamide.

Molecular Properties

Compound NameN-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[(5-methyl-4-phenylpyrimidin-2-yl)amino]benzamide
PubChem CID141359112
Molecular FormulaC31H33N5O3
Molecular Weight523.64 g/mol
Exact Mass523.26
IUPAC NameN-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[(5-methyl-4-phenylpyrimidin-2-yl)amino]benzamide
SMILESCc1ccc(OCCN2CCOCC2)cc1NC(=O)c1ccc(Nc2ncc(C)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C31H33N5O3/c1-22-8-13-27(39-19-16-36-14-17-38-18-15-36)20-28(22)34-30(37)25-9-11-26(12-10-25)33-31-32-21-23(2)29(35-31)24-6-4-3-5-7-24/h3-13,20-21H,14-19H2,1-2H3,(H,34,37)(H,32,33,35)
InChIKeyICXZVNJWHOUSAX-UHFFFAOYSA-N
XLogP5.47
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.64
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[(5-methyl-4-phenylpyrimidin-2-yl)amino]benzamide?
The IUPAC name of N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[(5-methyl-4-phenylpyrimidin-2-yl)amino]benzamide (CID 141359112) is N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[(5-methyl-4-phenylpyrimidin-2-yl)amino]benzamide.
What is the SMILES notation for N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[(5-methyl-4-phenylpyrimidin-2-yl)amino]benzamide?
The canonical SMILES for N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[(5-methyl-4-phenylpyrimidin-2-yl)amino]benzamide is Cc1ccc(OCCN2CCOCC2)cc1NC(=O)c1ccc(Nc2ncc(C)c(-c3ccccc3)n2)cc1.
What is the InChIKey of N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[(5-methyl-4-phenylpyrimidin-2-yl)amino]benzamide?
The InChIKey is ICXZVNJWHOUSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O3/c1-22-8-13-27(39-19-16-36-14-17-38-18-15-36)20-28(22)34-30(37)25-9-11-26(12-10-25)33-31-32-21-23(2)29(35-31)24-6-4-3-5-7-24/h3-13,20-21H,14-19H2,1-2H3,(H,34,37)(H,32,33,35).
What are the key properties of N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[(5-methyl-4-phenylpyrimidin-2-yl)amino]benzamide?
N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[(5-methyl-4-phenylpyrimidin-2-yl)amino]benzamide has a molecular weight of 523.64 g/mol, XLogP of 5.47, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[(5-methyl-4-phenylpyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 141359112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).