N-(3,4-dichlorophenyl)-5-hydroxy-3-(2-methylpyrimidin-4-yl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxamide

C18H11Cl2N3O3 — CID 142490089

IUPACN-(3,4-dichlorophenyl)-5-hydroxy-3-(2-methylpyrimidin-4-yl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxamide
SMILESCc1nccc(-c2c(C(=O)Nc3ccc(Cl)c(Cl)c3)c3cc(O)c2o3)n1
InChIInChI=1S/C18H11Cl2N3O3/c1-8-21-5-4-12(22-8)15-16(14-7-13(24)17(15)26-14)18(25)23-9-2-3-10(19)11(20)6-9/h2-7,24H,1H3,(H,23,25)
InChIKeyMTANSKIPRJSKFK-UHFFFAOYSA-N
MW388.21 g/mol
LogP4.90
Rot. Bonds3

About N-(3,4-dichlorophenyl)-5-hydroxy-3-(2-methylpyrimidin-4-yl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxamide

N-(3,4-dichlorophenyl)-5-hydroxy-3-(2-methylpyrimidin-4-yl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxamide (PubChem CID 142490089) has the molecular formula C18H11Cl2N3O3 and a molecular weight of 388.21 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-5-hydroxy-3-(2-methylpyrimidin-4-yl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-5-hydroxy-3-(2-methylpyrimidin-4-yl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxamide
PubChem CID142490089
Molecular FormulaC18H11Cl2N3O3
Molecular Weight388.21 g/mol
Exact Mass387.02
IUPAC NameN-(3,4-dichlorophenyl)-5-hydroxy-3-(2-methylpyrimidin-4-yl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxamide
SMILESCc1nccc(-c2c(C(=O)Nc3ccc(Cl)c(Cl)c3)c3cc(O)c2o3)n1
InChIInChI=1S/C18H11Cl2N3O3/c1-8-21-5-4-12(22-8)15-16(14-7-13(24)17(15)26-14)18(25)23-9-2-3-10(19)11(20)6-9/h2-7,24H,1H3,(H,23,25)
InChIKeyMTANSKIPRJSKFK-UHFFFAOYSA-N
XLogP4.90
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.21
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dichlorophenyl)-2-methylpyrimidine-4-carboxamide
CID 47255119
N-(5,6-dichloro-3-pyridinyl)-3-(2-fluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxamide
CID 142490004
N-[3-chloro-4-(trifluoromethyl)phenyl]-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxamide
CID 163936620
N-(3,4-dichlorophenyl)-2,4,5-trimethylfuran-3-carboxamide
CID 26719667
N-(3,4-dichlorophenyl)-2-hydroxy-6-methoxybenzamide
CID 4130040
N-(3,4-dichlorophenyl)-5,6-dihydroxy-3-(4-methyl-3H-pyridin-4-yl)-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene-2-carboxamide
CID 166863605
N-(3,4-dichlorophenyl)-3-hydroxypyridine-4-carboxamide
CID 81442671
(1R,2R,3S,4R,5S)-N-(3,4-dichlorophenyl)-5-hydroxy-3-(2-methylpyrimidin-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 150416819
N-(3,4-dichlorophenyl)-5-hydroxy-3-(2-methylpyrimidin-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 156654677
N-(3,4-dichlorophenyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 110864014
N-(5,6-dichloro-3-pyridinyl)-5,6-dihydroxy-3-(2-methyl-4-pyridinyl)-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene-2-carboxamide
CID 142490036
4-N-(3,4-dichlorophenyl)-2-N-(5-methyl-1,2-oxazol-3-yl)pyridine-2,4-dicarboxamide
CID 109093352

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-5-hydroxy-3-(2-methylpyrimidin-4-yl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxamide?
The IUPAC name of N-(3,4-dichlorophenyl)-5-hydroxy-3-(2-methylpyrimidin-4-yl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxamide (CID 142490089) is N-(3,4-dichlorophenyl)-5-hydroxy-3-(2-methylpyrimidin-4-yl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-5-hydroxy-3-(2-methylpyrimidin-4-yl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-5-hydroxy-3-(2-methylpyrimidin-4-yl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxamide is Cc1nccc(-c2c(C(=O)Nc3ccc(Cl)c(Cl)c3)c3cc(O)c2o3)n1.
What is the InChIKey of N-(3,4-dichlorophenyl)-5-hydroxy-3-(2-methylpyrimidin-4-yl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxamide?
The InChIKey is MTANSKIPRJSKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2N3O3/c1-8-21-5-4-12(22-8)15-16(14-7-13(24)17(15)26-14)18(25)23-9-2-3-10(19)11(20)6-9/h2-7,24H,1H3,(H,23,25).
What are the key properties of N-(3,4-dichlorophenyl)-5-hydroxy-3-(2-methylpyrimidin-4-yl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxamide?
N-(3,4-dichlorophenyl)-5-hydroxy-3-(2-methylpyrimidin-4-yl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxamide has a molecular weight of 388.21 g/mol, XLogP of 4.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-5-hydroxy-3-(2-methylpyrimidin-4-yl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxamide is sourced from PubChem (CID 142490089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).