N-methyl-2-[[5-(2-phenylethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide

C29H31N5O4 — CID 118908034

IUPACN-methyl-2-[[5-(2-phenylethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1CCc1ccccc1
InChIInChI=1S/C29H31N5O4/c1-30-28(35)22-12-8-9-13-23(22)33-27-20(15-14-19-10-6-5-7-11-19)18-31-29(34-27)32-21-16-24(36-2)26(38-4)25(17-21)37-3/h5-13,16-18H,14-15H2,1-4H3,(H,30,35)(H2,31,32,33,34)
InChIKeyFAEXYAGWAYHIJO-UHFFFAOYSA-N
MW513.60 g/mol
LogP5.13
Rot. Bonds11

About N-methyl-2-[[5-(2-phenylethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide

N-methyl-2-[[5-(2-phenylethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide (PubChem CID 118908034) has the molecular formula C29H31N5O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is N-methyl-2-[[5-(2-phenylethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound NameN-methyl-2-[[5-(2-phenylethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide
PubChem CID118908034
Molecular FormulaC29H31N5O4
Molecular Weight513.60 g/mol
Exact Mass513.24
IUPAC NameN-methyl-2-[[5-(2-phenylethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1CCc1ccccc1
InChIInChI=1S/C29H31N5O4/c1-30-28(35)22-12-8-9-13-23(22)33-27-20(15-14-19-10-6-5-7-11-19)18-31-29(34-27)32-21-16-24(36-2)26(38-4)25(17-21)37-3/h5-13,16-18H,14-15H2,1-4H3,(H,30,35)(H2,31,32,33,34)
InChIKeyFAEXYAGWAYHIJO-UHFFFAOYSA-N
XLogP5.13
TPSA106.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.60
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[5-(2-phenylethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide?
The IUPAC name of N-methyl-2-[[5-(2-phenylethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide (CID 118908034) is N-methyl-2-[[5-(2-phenylethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for N-methyl-2-[[5-(2-phenylethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for N-methyl-2-[[5-(2-phenylethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide is CNC(=O)c1ccccc1Nc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1CCc1ccccc1.
What is the InChIKey of N-methyl-2-[[5-(2-phenylethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide?
The InChIKey is FAEXYAGWAYHIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4/c1-30-28(35)22-12-8-9-13-23(22)33-27-20(15-14-19-10-6-5-7-11-19)18-31-29(34-27)32-21-16-24(36-2)26(38-4)25(17-21)37-3/h5-13,16-18H,14-15H2,1-4H3,(H,30,35)(H2,31,32,33,34).
What are the key properties of N-methyl-2-[[5-(2-phenylethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide?
N-methyl-2-[[5-(2-phenylethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide has a molecular weight of 513.60 g/mol, XLogP of 5.13, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[[5-(2-phenylethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 118908034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).