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

C21H23N5O4 — CID 118906136

IUPACN-methyl-2-[[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide
SMILESCNC(=O)c1ccccc1Nc1ccnc(Nc2cc(OC)c(OC)c(OC)c2)n1
InChIInChI=1S/C21H23N5O4/c1-22-20(27)14-7-5-6-8-15(14)25-18-9-10-23-21(26-18)24-13-11-16(28-2)19(30-4)17(12-13)29-3/h5-12H,1-4H3,(H,22,27)(H2,23,24,25,26)
InChIKeyKJPKVHCWMYIOHB-UHFFFAOYSA-N
MW409.45 g/mol
LogP3.35
Rot. Bonds8

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

N-methyl-2-[[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide (PubChem CID 118906136) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is N-methyl-2-[[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound NameN-methyl-2-[[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide
PubChem CID118906136
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC NameN-methyl-2-[[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide
SMILESCNC(=O)c1ccccc1Nc1ccnc(Nc2cc(OC)c(OC)c(OC)c2)n1
InChIInChI=1S/C21H23N5O4/c1-22-20(27)14-7-5-6-8-15(14)25-18-9-10-23-21(26-18)24-13-11-16(28-2)19(30-4)17(12-13)29-3/h5-12H,1-4H3,(H,22,27)(H2,23,24,25,26)
InChIKeyKJPKVHCWMYIOHB-UHFFFAOYSA-N
XLogP3.35
TPSA106.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide?
The IUPAC name of N-methyl-2-[[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide (CID 118906136) is N-methyl-2-[[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for N-methyl-2-[[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for N-methyl-2-[[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide is CNC(=O)c1ccccc1Nc1ccnc(Nc2cc(OC)c(OC)c(OC)c2)n1.
What is the InChIKey of N-methyl-2-[[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide?
The InChIKey is KJPKVHCWMYIOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-22-20(27)14-7-5-6-8-15(14)25-18-9-10-23-21(26-18)24-13-11-16(28-2)19(30-4)17(12-13)29-3/h5-12H,1-4H3,(H,22,27)(H2,23,24,25,26).
What are the key properties of N-methyl-2-[[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide?
N-methyl-2-[[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide has a molecular weight of 409.45 g/mol, XLogP of 3.35, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 118906136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).