N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;ethane

C21H29ClN4O2 — CID 144863319

IUPACN-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;ethane
SMILESCC.Cc1cc(-c2ccnc(Cl)n2)ccc1CNC(=O)N1CC(OC(C)C)C1
InChIInChI=1S/C19H23ClN4O2.C2H6/c1-12(2)26-16-10-24(11-16)19(25)22-9-15-5-4-14(8-13(15)3)17-6-7-21-18(20)23-17;1-2/h4-8,12,16H,9-11H2,1-3H3,(H,22,25);1-2H3
InChIKeyQOFYNLCEUOSKPC-UHFFFAOYSA-N
MW404.94 g/mol
LogP4.45
Rot. Bonds5

About N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;ethane

N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;ethane (PubChem CID 144863319) has the molecular formula C21H29ClN4O2 and a molecular weight of 404.94 g/mol. Its IUPAC name is N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;ethane.

Molecular Properties

Compound NameN-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;ethane
PubChem CID144863319
Molecular FormulaC21H29ClN4O2
Molecular Weight404.94 g/mol
Exact Mass404.20
IUPAC NameN-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;ethane
SMILESCC.Cc1cc(-c2ccnc(Cl)n2)ccc1CNC(=O)N1CC(OC(C)C)C1
InChIInChI=1S/C19H23ClN4O2.C2H6/c1-12(2)26-16-10-24(11-16)19(25)22-9-15-5-4-14(8-13(15)3)17-6-7-21-18(20)23-17;1-2/h4-8,12,16H,9-11H2,1-3H3,(H,22,25);1-2H3
InChIKeyQOFYNLCEUOSKPC-UHFFFAOYSA-N
XLogP4.45
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.94
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Biib-068
CID 118139356
N-[(5R)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 118139372
N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 122639041
N-[1-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]ethyl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 166629483
2,4-dimethyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 166632327
N-[6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 166633698
N-[[3-fluoro-2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 166635969
N-[1-[4-[2-(2-morpholin-4-ylpyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide
CID 66635013
6-[2-[(dimethylamino)methyl]phenyl]-N-(2-methoxyethyl)pyrimidin-4-amine
CID 3234296
N-(1-(4-((2-((2-Methoxyethyl)(methyl)amino)pyrimidin-4-yl)ethynyl)phenyl)propan-2-yl)acetamide
CID 66614562
N-[1-[4-[2-[2-[methyl(oxolan-3-yl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
CID 66634848
N-[1-[4-[2-(2-propan-2-yloxypyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide
CID 66635212

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;ethane?
The IUPAC name of N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;ethane (CID 144863319) is N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;ethane.
What is the SMILES notation for N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;ethane?
The canonical SMILES for N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;ethane is CC.Cc1cc(-c2ccnc(Cl)n2)ccc1CNC(=O)N1CC(OC(C)C)C1.
What is the InChIKey of N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;ethane?
The InChIKey is QOFYNLCEUOSKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O2.C2H6/c1-12(2)26-16-10-24(11-16)19(25)22-9-15-5-4-14(8-13(15)3)17-6-7-21-18(20)23-17;1-2/h4-8,12,16H,9-11H2,1-3H3,(H,22,25);1-2H3.
What are the key properties of N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;ethane?
N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;ethane has a molecular weight of 404.94 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;ethane is sourced from PubChem (CID 144863319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).