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

C27H27N5O4 — CID 118908115

IUPACN-methyl-2-[[5-phenyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1-c1ccccc1
InChIInChI=1S/C27H27N5O4/c1-28-26(33)19-12-8-9-13-21(19)31-25-20(17-10-6-5-7-11-17)16-29-27(32-25)30-18-14-22(34-2)24(36-4)23(15-18)35-3/h5-16H,1-4H3,(H,28,33)(H2,29,30,31,32)
InChIKeyZDHQQZXYBJCSQV-UHFFFAOYSA-N
MW485.54 g/mol
LogP5.02
Rot. Bonds9

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

N-methyl-2-[[5-phenyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide (PubChem CID 118908115) has the molecular formula C27H27N5O4 and a molecular weight of 485.54 g/mol. Its IUPAC name is N-methyl-2-[[5-phenyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound NameN-methyl-2-[[5-phenyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide
PubChem CID118908115
Molecular FormulaC27H27N5O4
Molecular Weight485.54 g/mol
Exact Mass485.21
IUPAC NameN-methyl-2-[[5-phenyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1-c1ccccc1
InChIInChI=1S/C27H27N5O4/c1-28-26(33)19-12-8-9-13-21(19)31-25-20(17-10-6-5-7-11-17)16-29-27(32-25)30-18-14-22(34-2)24(36-4)23(15-18)35-3/h5-16H,1-4H3,(H,28,33)(H2,29,30,31,32)
InChIKeyZDHQQZXYBJCSQV-UHFFFAOYSA-N
XLogP5.02
TPSA106.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.54
LogP ≤ 55.02
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-phenyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide?
The IUPAC name of N-methyl-2-[[5-phenyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide (CID 118908115) is N-methyl-2-[[5-phenyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for N-methyl-2-[[5-phenyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for N-methyl-2-[[5-phenyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide is CNC(=O)c1ccccc1Nc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1-c1ccccc1.
What is the InChIKey of N-methyl-2-[[5-phenyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide?
The InChIKey is ZDHQQZXYBJCSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O4/c1-28-26(33)19-12-8-9-13-21(19)31-25-20(17-10-6-5-7-11-17)16-29-27(32-25)30-18-14-22(34-2)24(36-4)23(15-18)35-3/h5-16H,1-4H3,(H,28,33)(H2,29,30,31,32).
What are the key properties of N-methyl-2-[[5-phenyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide?
N-methyl-2-[[5-phenyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide has a molecular weight of 485.54 g/mol, XLogP of 5.02, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[[5-phenyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 118908115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).