2-chloro-N-methyl-4-[2,2,4,4-tetramethyl-3-(pyrimidine-5-carbonylamino)cyclobutyl]oxybenzonitrilium

C21H24ClN4O2+ — CID 171083394

IUPAC2-chloro-N-methyl-4-[2,2,4,4-tetramethyl-3-(pyrimidine-5-carbonylamino)cyclobutyl]oxybenzonitrilium
SMILESC[N+]#Cc1ccc(OC2C(C)(C)C(NC(=O)c3cncnc3)C2(C)C)cc1Cl
InChIInChI=1S/C21H23ClN4O2/c1-20(2)18(26-17(27)14-10-24-12-25-11-14)21(3,4)19(20)28-15-7-6-13(9-23-5)16(22)8-15/h6-8,10-12,18-19H,1-5H3/p+1
InChIKeyVYXQVLBTLGZPIZ-UHFFFAOYSA-O
MW399.90 g/mol
LogP4.05
Rot. Bonds4

About 2-chloro-N-methyl-4-[2,2,4,4-tetramethyl-3-(pyrimidine-5-carbonylamino)cyclobutyl]oxybenzonitrilium

2-chloro-N-methyl-4-[2,2,4,4-tetramethyl-3-(pyrimidine-5-carbonylamino)cyclobutyl]oxybenzonitrilium (PubChem CID 171083394) has the molecular formula C21H24ClN4O2+ and a molecular weight of 399.90 g/mol. Its IUPAC name is 2-chloro-N-methyl-4-[2,2,4,4-tetramethyl-3-(pyrimidine-5-carbonylamino)cyclobutyl]oxybenzonitrilium.

Molecular Properties

Compound Name2-chloro-N-methyl-4-[2,2,4,4-tetramethyl-3-(pyrimidine-5-carbonylamino)cyclobutyl]oxybenzonitrilium
PubChem CID171083394
Molecular FormulaC21H24ClN4O2+
Molecular Weight399.90 g/mol
Exact Mass399.16
IUPAC Name2-chloro-N-methyl-4-[2,2,4,4-tetramethyl-3-(pyrimidine-5-carbonylamino)cyclobutyl]oxybenzonitrilium
SMILESC[N+]#Cc1ccc(OC2C(C)(C)C(NC(=O)c3cncnc3)C2(C)C)cc1Cl
InChIInChI=1S/C21H23ClN4O2/c1-20(2)18(26-17(27)14-10-24-12-25-11-14)21(3,4)19(20)28-15-7-6-13(9-23-5)16(22)8-15/h6-8,10-12,18-19H,1-5H3/p+1
InChIKeyVYXQVLBTLGZPIZ-UHFFFAOYSA-O
XLogP4.05
TPSA68.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridine-3-carboxamide;ethane
CID 142409450
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-(4-hydroxypiperidin-1-yl)pyrimidine-5-carboxamide
CID 176983003
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-piperazin-1-ylpyrimidine-5-carboxamide
CID 134414205
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-(5-hydroxypent-3-ynyl)pyrimidine-5-carboxamide
CID 176983408
2-chloro-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4-trimethyl-4-propan-2-ylcyclobutyl]pyrimidine-5-carboxamide
CID 171070771
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-(7-methyl-2-azaspiro[3.5]nonan-2-yl)pyrimidine-5-carboxamide
CID 176982752
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-(2-hydroxyethyl)piperidin-1-yl]pyrimidine-5-carboxamide
CID 134413961
N-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-methylpyrimidine-5-carboxamide
CID 170392060
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[methyl(propyl)amino]pyridine-3-carboxamide
CID 135296462
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridazine-3-carboxamide
CID 148941070
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-(4-formylpiperidin-1-yl)pyridine-3-carboxamide
CID 162688899
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-(2-hydroxyethoxymethyl)piperidin-1-yl]pyrimidine-5-carboxamide
CID 176982435

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-4-[2,2,4,4-tetramethyl-3-(pyrimidine-5-carbonylamino)cyclobutyl]oxybenzonitrilium?
The IUPAC name of 2-chloro-N-methyl-4-[2,2,4,4-tetramethyl-3-(pyrimidine-5-carbonylamino)cyclobutyl]oxybenzonitrilium (CID 171083394) is 2-chloro-N-methyl-4-[2,2,4,4-tetramethyl-3-(pyrimidine-5-carbonylamino)cyclobutyl]oxybenzonitrilium.
What is the SMILES notation for 2-chloro-N-methyl-4-[2,2,4,4-tetramethyl-3-(pyrimidine-5-carbonylamino)cyclobutyl]oxybenzonitrilium?
The canonical SMILES for 2-chloro-N-methyl-4-[2,2,4,4-tetramethyl-3-(pyrimidine-5-carbonylamino)cyclobutyl]oxybenzonitrilium is C[N+]#Cc1ccc(OC2C(C)(C)C(NC(=O)c3cncnc3)C2(C)C)cc1Cl.
What is the InChIKey of 2-chloro-N-methyl-4-[2,2,4,4-tetramethyl-3-(pyrimidine-5-carbonylamino)cyclobutyl]oxybenzonitrilium?
The InChIKey is VYXQVLBTLGZPIZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23ClN4O2/c1-20(2)18(26-17(27)14-10-24-12-25-11-14)21(3,4)19(20)28-15-7-6-13(9-23-5)16(22)8-15/h6-8,10-12,18-19H,1-5H3/p+1.
What are the key properties of 2-chloro-N-methyl-4-[2,2,4,4-tetramethyl-3-(pyrimidine-5-carbonylamino)cyclobutyl]oxybenzonitrilium?
2-chloro-N-methyl-4-[2,2,4,4-tetramethyl-3-(pyrimidine-5-carbonylamino)cyclobutyl]oxybenzonitrilium has a molecular weight of 399.90 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-4-[2,2,4,4-tetramethyl-3-(pyrimidine-5-carbonylamino)cyclobutyl]oxybenzonitrilium is sourced from PubChem (CID 171083394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).