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

C21H17F3N4O2 — CID 138532076

IUPACN-(2-cyanoethyl)-N-methyl-4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzamide
SMILESCc1c(C(F)(F)F)nc2c(-c3ccc(C(=O)N(C)CCC#N)cc3)cccn2c1=O
InChIInChI=1S/C21H17F3N4O2/c1-13-17(21(22,23)24)26-18-16(5-3-12-28(18)19(13)29)14-6-8-15(9-7-14)20(30)27(2)11-4-10-25/h3,5-9,12H,4,11H2,1-2H3
InChIKeyUURSSACJFRNICI-UHFFFAOYSA-N
MW414.39 g/mol
LogP3.67
Rot. Bonds4

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

N-(2-cyanoethyl)-N-methyl-4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzamide (PubChem CID 138532076) has the molecular formula C21H17F3N4O2 and a molecular weight of 414.39 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-methyl-4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-methyl-4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzamide
PubChem CID138532076
Molecular FormulaC21H17F3N4O2
Molecular Weight414.39 g/mol
Exact Mass414.13
IUPAC NameN-(2-cyanoethyl)-N-methyl-4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzamide
SMILESCc1c(C(F)(F)F)nc2c(-c3ccc(C(=O)N(C)CCC#N)cc3)cccn2c1=O
InChIInChI=1S/C21H17F3N4O2/c1-13-17(21(22,23)24)26-18-16(5-3-12-28(18)19(13)29)14-6-8-15(9-7-14)20(30)27(2)11-4-10-25/h3,5-9,12H,4,11H2,1-2H3
InChIKeyUURSSACJFRNICI-UHFFFAOYSA-N
XLogP3.67
TPSA78.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-methyl-4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzamide?
The IUPAC name of N-(2-cyanoethyl)-N-methyl-4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzamide (CID 138532076) is N-(2-cyanoethyl)-N-methyl-4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-methyl-4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzamide?
The canonical SMILES for N-(2-cyanoethyl)-N-methyl-4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzamide is Cc1c(C(F)(F)F)nc2c(-c3ccc(C(=O)N(C)CCC#N)cc3)cccn2c1=O.
What is the InChIKey of N-(2-cyanoethyl)-N-methyl-4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzamide?
The InChIKey is UURSSACJFRNICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O2/c1-13-17(21(22,23)24)26-18-16(5-3-12-28(18)19(13)29)14-6-8-15(9-7-14)20(30)27(2)11-4-10-25/h3,5-9,12H,4,11H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-N-methyl-4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzamide?
N-(2-cyanoethyl)-N-methyl-4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzamide has a molecular weight of 414.39 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-methyl-4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzamide is sourced from PubChem (CID 138532076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).