3,4,5-trimethoxy-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide

C21H29N5O5 — CID 121075232

IUPAC3,4,5-trimethoxy-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide
SMILESCOc1cc(C(=O)NCCNc2nc(C)cc(N3CCOCC3)n2)cc(OC)c1OC
InChIInChI=1S/C21H29N5O5/c1-14-11-18(26-7-9-31-10-8-26)25-21(24-14)23-6-5-22-20(27)15-12-16(28-2)19(30-4)17(13-15)29-3/h11-13H,5-10H2,1-4H3,(H,22,27)(H,23,24,25)
InChIKeyYKBFPJFWGSYDNN-UHFFFAOYSA-N
MW431.49 g/mol
LogP1.49
Rot. Bonds9

About 3,4,5-trimethoxy-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide

3,4,5-trimethoxy-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide (PubChem CID 121075232) has the molecular formula C21H29N5O5 and a molecular weight of 431.49 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide
PubChem CID121075232
Molecular FormulaC21H29N5O5
Molecular Weight431.49 g/mol
Exact Mass431.22
IUPAC Name3,4,5-trimethoxy-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide
SMILESCOc1cc(C(=O)NCCNc2nc(C)cc(N3CCOCC3)n2)cc(OC)c1OC
InChIInChI=1S/C21H29N5O5/c1-14-11-18(26-7-9-31-10-8-26)25-21(24-14)23-6-5-22-20(27)15-12-16(28-2)19(30-4)17(13-15)29-3/h11-13H,5-10H2,1-4H3,(H,22,27)(H,23,24,25)
InChIKeyYKBFPJFWGSYDNN-UHFFFAOYSA-N
XLogP1.49
TPSA107.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 121075218
N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]naphthalene-2-carboxamide
CID 121075246
4-(dimethylamino)-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 122295171
N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]-4-pentoxybenzamide
CID 122295213
3-bromo-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 121075278
2-methyl-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]propanamide
CID 121075210
2,4-dimethyl-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]-1,3-thiazole-5-carboxamide
CID 121075270
(E)-3-(3,4-dimethoxyphenyl)-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]prop-2-enamide
CID 121075274
N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]-3-(trifluoromethoxy)benzamide
CID 122295200
N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]-3-nitrobenzamide
CID 121075284
2-methoxy-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 50945981
2-chloro-4-fluoro-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 121075261

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide (CID 121075232) is 3,4,5-trimethoxy-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide is COc1cc(C(=O)NCCNc2nc(C)cc(N3CCOCC3)n2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide?
The InChIKey is YKBFPJFWGSYDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O5/c1-14-11-18(26-7-9-31-10-8-26)25-21(24-14)23-6-5-22-20(27)15-12-16(28-2)19(30-4)17(13-15)29-3/h11-13H,5-10H2,1-4H3,(H,22,27)(H,23,24,25).
What are the key properties of 3,4,5-trimethoxy-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide?
3,4,5-trimethoxy-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide has a molecular weight of 431.49 g/mol, XLogP of 1.49, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide is sourced from PubChem (CID 121075232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).