4-[3-bromo-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-N-(2-cyanoethyl)-N-methylbenzamide

C20H14BrF3N4O2 — CID 138532073

IUPAC4-[3-bromo-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-N-(2-cyanoethyl)-N-methylbenzamide
SMILESCN(CCC#N)C(=O)c1ccc(-c2cccn3c(=O)c(Br)c(C(F)(F)F)nc23)cc1
InChIInChI=1S/C20H14BrF3N4O2/c1-27(10-3-9-25)18(29)13-7-5-12(6-8-13)14-4-2-11-28-17(14)26-16(20(22,23)24)15(21)19(28)30/h2,4-8,11H,3,10H2,1H3
InChIKeyZCWNQUCOEYWWHW-UHFFFAOYSA-N
MW479.26 g/mol
LogP4.13
Rot. Bonds4

About 4-[3-bromo-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-N-(2-cyanoethyl)-N-methylbenzamide

4-[3-bromo-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-N-(2-cyanoethyl)-N-methylbenzamide (PubChem CID 138532073) has the molecular formula C20H14BrF3N4O2 and a molecular weight of 479.26 g/mol. Its IUPAC name is 4-[3-bromo-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-N-(2-cyanoethyl)-N-methylbenzamide.

Molecular Properties

Compound Name4-[3-bromo-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-N-(2-cyanoethyl)-N-methylbenzamide
PubChem CID138532073
Molecular FormulaC20H14BrF3N4O2
Molecular Weight479.26 g/mol
Exact Mass478.03
IUPAC Name4-[3-bromo-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-N-(2-cyanoethyl)-N-methylbenzamide
SMILESCN(CCC#N)C(=O)c1ccc(-c2cccn3c(=O)c(Br)c(C(F)(F)F)nc23)cc1
InChIInChI=1S/C20H14BrF3N4O2/c1-27(10-3-9-25)18(29)13-7-5-12(6-8-13)14-4-2-11-28-17(14)26-16(20(22,23)24)15(21)19(28)30/h2,4-8,11H,3,10H2,1H3
InChIKeyZCWNQUCOEYWWHW-UHFFFAOYSA-N
XLogP4.13
TPSA78.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.26
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-N-(2-cyanoethyl)-N-methylbenzamide?
The IUPAC name of 4-[3-bromo-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-N-(2-cyanoethyl)-N-methylbenzamide (CID 138532073) is 4-[3-bromo-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-N-(2-cyanoethyl)-N-methylbenzamide.
What is the SMILES notation for 4-[3-bromo-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-N-(2-cyanoethyl)-N-methylbenzamide?
The canonical SMILES for 4-[3-bromo-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-N-(2-cyanoethyl)-N-methylbenzamide is CN(CCC#N)C(=O)c1ccc(-c2cccn3c(=O)c(Br)c(C(F)(F)F)nc23)cc1.
What is the InChIKey of 4-[3-bromo-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-N-(2-cyanoethyl)-N-methylbenzamide?
The InChIKey is ZCWNQUCOEYWWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrF3N4O2/c1-27(10-3-9-25)18(29)13-7-5-12(6-8-13)14-4-2-11-28-17(14)26-16(20(22,23)24)15(21)19(28)30/h2,4-8,11H,3,10H2,1H3.
What are the key properties of 4-[3-bromo-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-N-(2-cyanoethyl)-N-methylbenzamide?
4-[3-bromo-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-N-(2-cyanoethyl)-N-methylbenzamide has a molecular weight of 479.26 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-N-(2-cyanoethyl)-N-methylbenzamide is sourced from PubChem (CID 138532073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).