N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide

C27H33N5O4 — CID 108792595

IUPACN-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
SMILESCCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1cccc(Nc2nc(C)cc(C)n2)c1
InChIInChI=1S/C27H33N5O4/c1-5-35-24-17-23(32-10-12-34-13-11-32)25(36-6-2)16-22(24)31-26(33)20-8-7-9-21(15-20)30-27-28-18(3)14-19(4)29-27/h7-9,14-17H,5-6,10-13H2,1-4H3,(H,31,33)(H,28,29,30)
InChIKeyPZGCVMLAQIBSEF-UHFFFAOYSA-N
MW491.59 g/mol
LogP4.72
Rot. Bonds9

About N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide

N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide (PubChem CID 108792595) has the molecular formula C27H33N5O4 and a molecular weight of 491.59 g/mol. Its IUPAC name is N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide.

Molecular Properties

Compound NameN-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
PubChem CID108792595
Molecular FormulaC27H33N5O4
Molecular Weight491.59 g/mol
Exact Mass491.25
IUPAC NameN-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
SMILESCCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1cccc(Nc2nc(C)cc(C)n2)c1
InChIInChI=1S/C27H33N5O4/c1-5-35-24-17-23(32-10-12-34-13-11-32)25(36-6-2)16-22(24)31-26(33)20-8-7-9-21(15-20)30-27-28-18(3)14-19(4)29-27/h7-9,14-17H,5-6,10-13H2,1-4H3,(H,31,33)(H,28,29,30)
InChIKeyPZGCVMLAQIBSEF-UHFFFAOYSA-N
XLogP4.72
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-(difluoromethoxy)benzamide
CID 22830164
3,4-dichloro-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)benzamide
CID 4853152
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-methoxy-4-methylbenzamide
CID 26690586
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)naphthalene-1-carboxamide
CID 9079458
3,4-diethoxy-N-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 27655731
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-fluorobenzamide
CID 2439401
[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-morpholin-4-ylmethanone
CID 100779117
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-1-benzofuran-2-carboxamide
CID 4800357
ethyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoate
CID 108792456
methyl 3-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]benzoate
CID 112912186
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-methyl-1-benzofuran-2-carboxamide
CID 2469347
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-(4-methylphenyl)-1,2-oxazole-5-carboxamide
CID 55645598

Frequently Asked Questions

What is the IUPAC name of N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide?
The IUPAC name of N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide (CID 108792595) is N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide.
What is the SMILES notation for N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide?
The canonical SMILES for N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide is CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1cccc(Nc2nc(C)cc(C)n2)c1.
What is the InChIKey of N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide?
The InChIKey is PZGCVMLAQIBSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O4/c1-5-35-24-17-23(32-10-12-34-13-11-32)25(36-6-2)16-22(24)31-26(33)20-8-7-9-21(15-20)30-27-28-18(3)14-19(4)29-27/h7-9,14-17H,5-6,10-13H2,1-4H3,(H,31,33)(H,28,29,30).
What are the key properties of N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide?
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide has a molecular weight of 491.59 g/mol, XLogP of 4.72, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 108792595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).