N-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-methylpyrimidine-5-carboxamide

C22H26N4O2 — CID 170392060

IUPACN-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-methylpyrimidine-5-carboxamide
SMILESCc1ncc(C(=O)NC2C(C)(C)C(Oc3ccc(C#N)c(C)c3)C2(C)C)cn1
InChIInChI=1S/C22H26N4O2/c1-13-9-17(8-7-15(13)10-23)28-20-21(3,4)19(22(20,5)6)26-18(27)16-11-24-14(2)25-12-16/h7-9,11-12,19-20H,1-6H3,(H,26,27)
InChIKeyWUVROKOQMOABGM-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.58
Rot. Bonds4

About N-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-methylpyrimidine-5-carboxamide

N-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-methylpyrimidine-5-carboxamide (PubChem CID 170392060) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is N-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-methylpyrimidine-5-carboxamide
PubChem CID170392060
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC NameN-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-methylpyrimidine-5-carboxamide
SMILESCc1ncc(C(=O)NC2C(C)(C)C(Oc3ccc(C#N)c(C)c3)C2(C)C)cn1
InChIInChI=1S/C22H26N4O2/c1-13-9-17(8-7-15(13)10-23)28-20-21(3,4)19(22(20,5)6)26-18(27)16-11-24-14(2)25-12-16/h7-9,11-12,19-20H,1-6H3,(H,26,27)
InChIKeyWUVROKOQMOABGM-UHFFFAOYSA-N
XLogP3.58
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-propan-2-ylpyrazine-2-carboxamide;molecular hydrogen
CID 176982690
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridine-3-carboxamide;ethane
CID 142409450
N-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]butanamide
CID 171070650
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-(5-hydroxypent-3-ynyl)pyrimidine-5-carboxamide
CID 176983408
N-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(7-hydroxy-2-azaspiro[3.5]nonan-2-yl)benzamide
CID 176982845
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
2-chloro-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4-trimethyl-4-propan-2-ylcyclobutyl]pyrimidine-5-carboxamide
CID 171070771
2-chloro-N-methyl-4-[2,2,4,4-tetramethyl-3-(pyrimidine-5-carbonylamino)cyclobutyl]oxybenzonitrilium
CID 171083394
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[methyl(propyl)amino]pyridine-3-carboxamide
CID 135296462
N-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-methyl-4-methylidene-5-oxohexanamide
CID 170392004
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

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-methylpyrimidine-5-carboxamide?
The IUPAC name of N-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-methylpyrimidine-5-carboxamide (CID 170392060) is N-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-methylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-methylpyrimidine-5-carboxamide?
The canonical SMILES for N-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-methylpyrimidine-5-carboxamide is Cc1ncc(C(=O)NC2C(C)(C)C(Oc3ccc(C#N)c(C)c3)C2(C)C)cn1.
What is the InChIKey of N-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-methylpyrimidine-5-carboxamide?
The InChIKey is WUVROKOQMOABGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-13-9-17(8-7-15(13)10-23)28-20-21(3,4)19(22(20,5)6)26-18(27)16-11-24-14(2)25-12-16/h7-9,11-12,19-20H,1-6H3,(H,26,27).
What are the key properties of N-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-methylpyrimidine-5-carboxamide?
N-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-methylpyrimidine-5-carboxamide has a molecular weight of 378.48 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 170392060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).