tert-butyl 5-[[2-(4-chlorophenoxy)pyridine-3-carbonyl]amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate

C28H28ClN5O4 — CID 23634225

IUPACtert-butyl 5-[[2-(4-chlorophenoxy)pyridine-3-carbonyl]amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate
SMILESCN(C)c1nc(NC(=O)c2cccnc2Oc2ccc(Cl)cc2)c(C(=O)OC(C)(C)C)n1-c1ccccc1
InChIInChI=1S/C28H28ClN5O4/c1-28(2,3)38-26(36)22-23(32-27(33(4)5)34(22)19-10-7-6-8-11-19)31-24(35)21-12-9-17-30-25(21)37-20-15-13-18(29)14-16-20/h6-17H,1-5H3,(H,31,35)
InChIKeyGKRJWKWQAHPLJX-UHFFFAOYSA-N
MW534.02 g/mol
LogP5.99
Rot. Bonds7

About tert-butyl 5-[[2-(4-chlorophenoxy)pyridine-3-carbonyl]amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate

tert-butyl 5-[[2-(4-chlorophenoxy)pyridine-3-carbonyl]amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate (PubChem CID 23634225) has the molecular formula C28H28ClN5O4 and a molecular weight of 534.02 g/mol. Its IUPAC name is tert-butyl 5-[[2-(4-chlorophenoxy)pyridine-3-carbonyl]amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[2-(4-chlorophenoxy)pyridine-3-carbonyl]amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate
PubChem CID23634225
Molecular FormulaC28H28ClN5O4
Molecular Weight534.02 g/mol
Exact Mass533.18
IUPAC Nametert-butyl 5-[[2-(4-chlorophenoxy)pyridine-3-carbonyl]amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate
SMILESCN(C)c1nc(NC(=O)c2cccnc2Oc2ccc(Cl)cc2)c(C(=O)OC(C)(C)C)n1-c1ccccc1
InChIInChI=1S/C28H28ClN5O4/c1-28(2,3)38-26(36)22-23(32-27(33(4)5)34(22)19-10-7-6-8-11-19)31-24(35)21-12-9-17-30-25(21)37-20-15-13-18(29)14-16-20/h6-17H,1-5H3,(H,31,35)
InChIKeyGKRJWKWQAHPLJX-UHFFFAOYSA-N
XLogP5.99
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.02
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 5-[(2-chlorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate
CID 23634074
tert-butyl 5-[(2,4-dimethoxybenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate
CID 23633360
tert-butyl 3-[(Z)-but-2-enyl]-2-(dimethylamino)-5-[(2-phenoxypyridine-3-carbonyl)amino]imidazole-4-carboxylate;pent-1-en-4-yne
CID 143493745
2-(4-chlorophenoxy)pyridine-3-carboxylic acid
CID 609454
tert-butyl 3-cyclohepta-1,3,6-trien-1-yl-2-(dimethylamino)-5-[[2-(trifluoromethyl)benzoyl]amino]imidazole-4-carboxylate
CID 143493736
N-(4-methoxyphenyl)-2-phenoxypyridine-3-carboxamide
CID 24513637
2-(4-chlorophenoxy)-N-[5-(trifluoromethyl)-2-pyridinyl]pyridine-3-carboxamide
CID 2814314
2-(4-chlorophenoxy)pyridine-3-carboxamide
CID 2774902
S-(4-chlorophenyl) 2-phenoxypyridine-3-carbothioate
CID 2797684
N-(2,4-dichlorophenyl)-2-(4-fluorophenoxy)pyridine-3-carboxamide
CID 612195
tert-butyl 2-methyl-3-phenyl-5-[(2-phenylacetyl)amino]imidazole-4-carboxylate
CID 143493764
2-(4-chlorophenoxy)-N-[5-(4-chlorophenyl)thiophen-3-yl]pyridine-3-carboxamide
CID 2814785

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[2-(4-chlorophenoxy)pyridine-3-carbonyl]amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate?
The IUPAC name of tert-butyl 5-[[2-(4-chlorophenoxy)pyridine-3-carbonyl]amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate (CID 23634225) is tert-butyl 5-[[2-(4-chlorophenoxy)pyridine-3-carbonyl]amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate.
What is the SMILES notation for tert-butyl 5-[[2-(4-chlorophenoxy)pyridine-3-carbonyl]amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate?
The canonical SMILES for tert-butyl 5-[[2-(4-chlorophenoxy)pyridine-3-carbonyl]amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate is CN(C)c1nc(NC(=O)c2cccnc2Oc2ccc(Cl)cc2)c(C(=O)OC(C)(C)C)n1-c1ccccc1.
What is the InChIKey of tert-butyl 5-[[2-(4-chlorophenoxy)pyridine-3-carbonyl]amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate?
The InChIKey is GKRJWKWQAHPLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O4/c1-28(2,3)38-26(36)22-23(32-27(33(4)5)34(22)19-10-7-6-8-11-19)31-24(35)21-12-9-17-30-25(21)37-20-15-13-18(29)14-16-20/h6-17H,1-5H3,(H,31,35).
What are the key properties of tert-butyl 5-[[2-(4-chlorophenoxy)pyridine-3-carbonyl]amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate?
tert-butyl 5-[[2-(4-chlorophenoxy)pyridine-3-carbonyl]amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate has a molecular weight of 534.02 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[2-(4-chlorophenoxy)pyridine-3-carbonyl]amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate is sourced from PubChem (CID 23634225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).