4-bromopyridin-2-amine;8-bromo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;ethyl 3-oxobutanoate;methane

C21H23Br2F3N4O4 — CID 159697854

IUPAC4-bromopyridin-2-amine;8-bromo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;ethyl 3-oxobutanoate;methane
SMILESC.CCOC(=O)CC(C)=O.Nc1cc(Br)ccn1.O=c1cc(C(F)(F)F)nc2cc(Br)ccn12
InChIInChI=1S/C9H4BrF3N2O.C6H10O3.C5H5BrN2.CH4/c10-5-1-2-15-7(3-5)14-6(4-8(15)16)9(11,12)13;1-3-9-6(8)4-5(2)7;6-4-1-2-8-5(7)3-4;/h1-4H;3-4H2,1-2H3;1-3H,(H2,7,8);1H4
InChIKeyMXFYTXKAURRPHG-UHFFFAOYSA-N
MW612.24 g/mol
LogP5.07
Rot. Bonds3

About 4-bromopyridin-2-amine;8-bromo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;ethyl 3-oxobutanoate;methane

4-bromopyridin-2-amine;8-bromo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;ethyl 3-oxobutanoate;methane (PubChem CID 159697854) has the molecular formula C21H23Br2F3N4O4 and a molecular weight of 612.24 g/mol. Its IUPAC name is 4-bromopyridin-2-amine;8-bromo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;ethyl 3-oxobutanoate;methane.

Molecular Properties

Compound Name4-bromopyridin-2-amine;8-bromo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;ethyl 3-oxobutanoate;methane
PubChem CID159697854
Molecular FormulaC21H23Br2F3N4O4
Molecular Weight612.24 g/mol
Exact Mass610.00
IUPAC Name4-bromopyridin-2-amine;8-bromo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;ethyl 3-oxobutanoate;methane
SMILESC.CCOC(=O)CC(C)=O.Nc1cc(Br)ccn1.O=c1cc(C(F)(F)F)nc2cc(Br)ccn12
InChIInChI=1S/C9H4BrF3N2O.C6H10O3.C5H5BrN2.CH4/c10-5-1-2-15-7(3-5)14-6(4-8(15)16)9(11,12)13;1-3-9-6(8)4-5(2)7;6-4-1-2-8-5(7)3-4;/h1-4H;3-4H2,1-2H3;1-3H,(H2,7,8);1H4
InChIKeyMXFYTXKAURRPHG-UHFFFAOYSA-N
XLogP5.07
TPSA116.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.24
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-amino-8-bromopyrido[1,2-a]pyrimidin-4-one
CID 83898761
ethyl 2-[2-amino-6-(trifluoromethyl)-4-pyridinyl]acetate
CID 133098328
2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
CID 69324468
bis(ethyl 3-oxobutanoate);methane
CID 161351489
ethyl N-(4-bromo-2-pyridinyl)carbamate
CID 102820649
2-ethoxy-3-methyl-6-(trifluoromethyl)pyrimidin-4-one
CID 138756307
ethyl 3-oxobutanoate;molecular nitrogen
CID 174817830
2-amino-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
CID 115036986
ethyl 2-(3-amino-2-bromo-4-pyridinyl)acetate
CID 133098459
8-bromo-2-(chloromethyl)pyrido[1,2-a]pyrimidin-4-one
CID 146050186
ethyl 2-[2-iodo-3-(trifluoromethyl)-4-pyridinyl]acetate
CID 133096536
ethyl 2-[3-amino-4-(trifluoromethyl)-2-pyridinyl]acetate
CID 133098254

Frequently Asked Questions

What is the IUPAC name of 4-bromopyridin-2-amine;8-bromo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;ethyl 3-oxobutanoate;methane?
The IUPAC name of 4-bromopyridin-2-amine;8-bromo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;ethyl 3-oxobutanoate;methane (CID 159697854) is 4-bromopyridin-2-amine;8-bromo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;ethyl 3-oxobutanoate;methane.
What is the SMILES notation for 4-bromopyridin-2-amine;8-bromo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;ethyl 3-oxobutanoate;methane?
The canonical SMILES for 4-bromopyridin-2-amine;8-bromo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;ethyl 3-oxobutanoate;methane is C.CCOC(=O)CC(C)=O.Nc1cc(Br)ccn1.O=c1cc(C(F)(F)F)nc2cc(Br)ccn12.
What is the InChIKey of 4-bromopyridin-2-amine;8-bromo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;ethyl 3-oxobutanoate;methane?
The InChIKey is MXFYTXKAURRPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrF3N2O.C6H10O3.C5H5BrN2.CH4/c10-5-1-2-15-7(3-5)14-6(4-8(15)16)9(11,12)13;1-3-9-6(8)4-5(2)7;6-4-1-2-8-5(7)3-4;/h1-4H;3-4H2,1-2H3;1-3H,(H2,7,8);1H4.
What are the key properties of 4-bromopyridin-2-amine;8-bromo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;ethyl 3-oxobutanoate;methane?
4-bromopyridin-2-amine;8-bromo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;ethyl 3-oxobutanoate;methane has a molecular weight of 612.24 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromopyridin-2-amine;8-bromo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;ethyl 3-oxobutanoate;methane is sourced from PubChem (CID 159697854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).