3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;4,6-dichloropyrimidine;3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxazolidin-2-yl)phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one

C46H60Cl3N7O6 — CID 157168410

IUPAC3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;4,6-dichloropyrimidine;3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxazolidin-2-yl)phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one
SMILESCc1cc(-c2cc(Cl)ncn2)ccc1CCC(=O)N1CC(OC(C)C)C1.Cc1cc(N2OC(C)(C)C(C)(C)O2)ccc1CCC(=O)N1CC(OC(C)C)C1.Clc1cc(Cl)ncn1
InChIInChI=1S/C22H34N2O4.C20H24ClN3O2.C4H2Cl2N2/c1-15(2)26-19-13-23(14-19)20(25)11-9-17-8-10-18(12-16(17)3)24-27-21(4,5)22(6,7)28-24;1-13(2)26-17-10-24(11-17)20(25)7-6-15-4-5-16(8-14(15)3)18-9-19(21)23-12-22-18;5-3-1-4(6)8-2-7-3/h8,10,12,15,19H,9,11,13-14H2,1-7H3;4-5,8-9,12-13,17H,6-7,10-11H2,1-3H3;1-2H
InChIKeyANEJWIYGMDQHCU-UHFFFAOYSA-N
MW913.39 g/mol
LogP9.26
Rot. Bonds12

About 3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;4,6-dichloropyrimidine;3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxazolidin-2-yl)phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one

3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;4,6-dichloropyrimidine;3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxazolidin-2-yl)phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one (PubChem CID 157168410) has the molecular formula C46H60Cl3N7O6 and a molecular weight of 913.39 g/mol. Its IUPAC name is 3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;4,6-dichloropyrimidine;3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxazolidin-2-yl)phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;4,6-dichloropyrimidine;3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxazolidin-2-yl)phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one
PubChem CID157168410
Molecular FormulaC46H60Cl3N7O6
Molecular Weight913.39 g/mol
Exact Mass911.37
IUPAC Name3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;4,6-dichloropyrimidine;3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxazolidin-2-yl)phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one
SMILESCc1cc(-c2cc(Cl)ncn2)ccc1CCC(=O)N1CC(OC(C)C)C1.Cc1cc(N2OC(C)(C)C(C)(C)O2)ccc1CCC(=O)N1CC(OC(C)C)C1.Clc1cc(Cl)ncn1
InChIInChI=1S/C22H34N2O4.C20H24ClN3O2.C4H2Cl2N2/c1-15(2)26-19-13-23(14-19)20(25)11-9-17-8-10-18(12-16(17)3)24-27-21(4,5)22(6,7)28-24;1-13(2)26-17-10-24(11-17)20(25)7-6-15-4-5-16(8-14(15)3)18-9-19(21)23-12-22-18;5-3-1-4(6)8-2-7-3/h8,10,12,15,19H,9,11,13-14H2,1-7H3;4-5,8-9,12-13,17H,6-7,10-11H2,1-3H3;1-2H
InChIKeyANEJWIYGMDQHCU-UHFFFAOYSA-N
XLogP9.26
TPSA132.34 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.39
LogP ≤ 59.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;4,6-dichloropyrimidine;3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxazolidin-2-yl)phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one with MolForge

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Related Compounds

3-[4-(6-Chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;4,6-dichloropyrimidine;3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one
CID 158482457
[4-(6-Chloropyrimidin-4-yl)-2-methylphenyl]methanamine;3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;hydrochloride
CID 161471531
3-[4-(2-Chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;2,4-dichloropyrimidine;3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one
CID 161474973
N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;4,6-dichloropyrimidine;N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 167533819
N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;2,4-dichloropyrimidine;N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 167637508
[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methanamine;N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;hydrochloride
CID 167707556
3-[4-(6-Chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one
CID 157168411

Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;4,6-dichloropyrimidine;3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxazolidin-2-yl)phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one?
The IUPAC name of 3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;4,6-dichloropyrimidine;3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxazolidin-2-yl)phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one (CID 157168410) is 3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;4,6-dichloropyrimidine;3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxazolidin-2-yl)phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one.
What is the SMILES notation for 3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;4,6-dichloropyrimidine;3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxazolidin-2-yl)phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one?
The canonical SMILES for 3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;4,6-dichloropyrimidine;3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxazolidin-2-yl)phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one is Cc1cc(-c2cc(Cl)ncn2)ccc1CCC(=O)N1CC(OC(C)C)C1.Cc1cc(N2OC(C)(C)C(C)(C)O2)ccc1CCC(=O)N1CC(OC(C)C)C1.Clc1cc(Cl)ncn1.
What is the InChIKey of 3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;4,6-dichloropyrimidine;3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxazolidin-2-yl)phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one?
The InChIKey is ANEJWIYGMDQHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O4.C20H24ClN3O2.C4H2Cl2N2/c1-15(2)26-19-13-23(14-19)20(25)11-9-17-8-10-18(12-16(17)3)24-27-21(4,5)22(6,7)28-24;1-13(2)26-17-10-24(11-17)20(25)7-6-15-4-5-16(8-14(15)3)18-9-19(21)23-12-22-18;5-3-1-4(6)8-2-7-3/h8,10,12,15,19H,9,11,13-14H2,1-7H3;4-5,8-9,12-13,17H,6-7,10-11H2,1-3H3;1-2H.
What are the key properties of 3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;4,6-dichloropyrimidine;3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxazolidin-2-yl)phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one?
3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;4,6-dichloropyrimidine;3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxazolidin-2-yl)phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one has a molecular weight of 913.39 g/mol, XLogP of 9.26, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;4,6-dichloropyrimidine;3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxazolidin-2-yl)phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one is sourced from PubChem (CID 157168410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).