3-(azetidin-3-yl)-3-methylbutan-2-one;2-chloro-5-fluoropyrimidine;3-[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]-3-methylbutan-2-one;2-[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]-2-methylpropanoic acid;methane

C36H51ClF3N9O4 — CID 163963005

IUPAC3-(azetidin-3-yl)-3-methylbutan-2-one;2-chloro-5-fluoropyrimidine;3-[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]-3-methylbutan-2-one;2-[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]-2-methylpropanoic acid;methane
SMILESC.CC(=O)C(C)(C)C1CN(c2ncc(F)cn2)C1.CC(=O)C(C)(C)C1CNC1.CC(C)(C(=O)O)C1CN(c2ncc(F)cn2)C1.Fc1cnc(Cl)nc1
InChIInChI=1S/C12H16FN3O.C11H14FN3O2.C8H15NO.C4H2ClFN2.CH4/c1-8(17)12(2,3)9-6-16(7-9)11-14-4-10(13)5-15-11;1-11(2,9(16)17)7-5-15(6-7)10-13-3-8(12)4-14-10;1-6(10)8(2,3)7-4-9-5-7;5-4-7-1-3(6)2-8-4;/h4-5,9H,6-7H2,1-3H3;3-4,7H,5-6H2,1-2H3,(H,16,17);7,9H,4-5H2,1-3H3;1-2H;1H4
InChIKeySJDXVNNHZYXNFB-UHFFFAOYSA-N
MW766.31 g/mol
LogP5.56
Rot. Bonds8

About 3-(azetidin-3-yl)-3-methylbutan-2-one;2-chloro-5-fluoropyrimidine;3-[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]-3-methylbutan-2-one;2-[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]-2-methylpropanoic acid;methane

3-(azetidin-3-yl)-3-methylbutan-2-one;2-chloro-5-fluoropyrimidine;3-[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]-3-methylbutan-2-one;2-[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]-2-methylpropanoic acid;methane (PubChem CID 163963005) has the molecular formula C36H51ClF3N9O4 and a molecular weight of 766.31 g/mol. Its IUPAC name is 3-(azetidin-3-yl)-3-methylbutan-2-one;2-chloro-5-fluoropyrimidine;3-[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]-3-methylbutan-2-one;2-[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]-2-methylpropanoic acid;methane.

Molecular Properties

Compound Name3-(azetidin-3-yl)-3-methylbutan-2-one;2-chloro-5-fluoropyrimidine;3-[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]-3-methylbutan-2-one;2-[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]-2-methylpropanoic acid;methane
PubChem CID163963005
Molecular FormulaC36H51ClF3N9O4
Molecular Weight766.31 g/mol
Exact Mass765.37
IUPAC Name3-(azetidin-3-yl)-3-methylbutan-2-one;2-chloro-5-fluoropyrimidine;3-[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]-3-methylbutan-2-one;2-[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]-2-methylpropanoic acid;methane
SMILESC.CC(=O)C(C)(C)C1CN(c2ncc(F)cn2)C1.CC(=O)C(C)(C)C1CNC1.CC(C)(C(=O)O)C1CN(c2ncc(F)cn2)C1.Fc1cnc(Cl)nc1
InChIInChI=1S/C12H16FN3O.C11H14FN3O2.C8H15NO.C4H2ClFN2.CH4/c1-8(17)12(2,3)9-6-16(7-9)11-14-4-10(13)5-15-11;1-11(2,9(16)17)7-5-15(6-7)10-13-3-8(12)4-14-10;1-6(10)8(2,3)7-4-9-5-7;5-4-7-1-3(6)2-8-4;/h4-5,9H,6-7H2,1-3H3;3-4,7H,5-6H2,1-2H3,(H,16,17);7,9H,4-5H2,1-3H3;1-2H;1H4
InChIKeySJDXVNNHZYXNFB-UHFFFAOYSA-N
XLogP5.56
TPSA167.29 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.31
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 3-(azetidin-3-yl)-3-methylbutan-2-one;2-chloro-5-fluoropyrimidine;3-[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]-3-methylbutan-2-one;2-[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]-2-methylpropanoic acid;methane with MolForge

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Related Compounds

2-[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]-2-methylpropanoic acid
CID 135382824
2-methyl-2-[1-(5-methylpyrimidin-2-yl)piperidin-3-yl]propanoic acid
CID 83197656
(2R,6R)-4-(5-fluoropyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylic acid
CID 170154976
N-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]-2,2-dimethylpropanamide
CID 163357522
1-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]ethanone
CID 104606096
2-chloro-5-fluoropyrimidine;ethane
CID 145121431
tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(5-iodopyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-chloro-5-iodopyrimidine;3-(5-ethynylpyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octane;methane
CID 160681315
2-(3-chloropyrrolidin-1-yl)-5-fluoropyrimidine
CID 104606673
2-(2-chloropyrimidin-5-yl)ethynyl-trimethylsilane;methyl azetidine-3-carboxylate;methyl 1-(5-ethynylpyrimidin-2-yl)azetidine-3-carboxylate;hydrochloride
CID 167579952
2-cyclopropyl-2-[(5-fluoropyrimidin-2-yl)amino]propanoic acid
CID 104605935
tert-butyl N-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 71632079
(3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carbonyl chloride
CID 142475962

Frequently Asked Questions

What is the IUPAC name of 3-(azetidin-3-yl)-3-methylbutan-2-one;2-chloro-5-fluoropyrimidine;3-[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]-3-methylbutan-2-one;2-[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]-2-methylpropanoic acid;methane?
The IUPAC name of 3-(azetidin-3-yl)-3-methylbutan-2-one;2-chloro-5-fluoropyrimidine;3-[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]-3-methylbutan-2-one;2-[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]-2-methylpropanoic acid;methane (CID 163963005) is 3-(azetidin-3-yl)-3-methylbutan-2-one;2-chloro-5-fluoropyrimidine;3-[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]-3-methylbutan-2-one;2-[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]-2-methylpropanoic acid;methane.
What is the SMILES notation for 3-(azetidin-3-yl)-3-methylbutan-2-one;2-chloro-5-fluoropyrimidine;3-[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]-3-methylbutan-2-one;2-[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]-2-methylpropanoic acid;methane?
The canonical SMILES for 3-(azetidin-3-yl)-3-methylbutan-2-one;2-chloro-5-fluoropyrimidine;3-[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]-3-methylbutan-2-one;2-[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]-2-methylpropanoic acid;methane is C.CC(=O)C(C)(C)C1CN(c2ncc(F)cn2)C1.CC(=O)C(C)(C)C1CNC1.CC(C)(C(=O)O)C1CN(c2ncc(F)cn2)C1.Fc1cnc(Cl)nc1.
What is the InChIKey of 3-(azetidin-3-yl)-3-methylbutan-2-one;2-chloro-5-fluoropyrimidine;3-[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]-3-methylbutan-2-one;2-[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]-2-methylpropanoic acid;methane?
The InChIKey is SJDXVNNHZYXNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O.C11H14FN3O2.C8H15NO.C4H2ClFN2.CH4/c1-8(17)12(2,3)9-6-16(7-9)11-14-4-10(13)5-15-11;1-11(2,9(16)17)7-5-15(6-7)10-13-3-8(12)4-14-10;1-6(10)8(2,3)7-4-9-5-7;5-4-7-1-3(6)2-8-4;/h4-5,9H,6-7H2,1-3H3;3-4,7H,5-6H2,1-2H3,(H,16,17);7,9H,4-5H2,1-3H3;1-2H;1H4.
What are the key properties of 3-(azetidin-3-yl)-3-methylbutan-2-one;2-chloro-5-fluoropyrimidine;3-[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]-3-methylbutan-2-one;2-[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]-2-methylpropanoic acid;methane?
3-(azetidin-3-yl)-3-methylbutan-2-one;2-chloro-5-fluoropyrimidine;3-[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]-3-methylbutan-2-one;2-[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]-2-methylpropanoic acid;methane has a molecular weight of 766.31 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azetidin-3-yl)-3-methylbutan-2-one;2-chloro-5-fluoropyrimidine;3-[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]-3-methylbutan-2-one;2-[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]-2-methylpropanoic acid;methane is sourced from PubChem (CID 163963005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).