N-[3,5-bis(trifluoromethyl)phenyl]-8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide

C18H11F6N3O2 — CID 20878701

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
SMILESCc1ccn2c(=O)c(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cnc2c1
InChIInChI=1S/C18H11F6N3O2/c1-9-2-3-27-14(4-9)25-8-13(16(27)29)15(28)26-12-6-10(17(19,20)21)5-11(7-12)18(22,23)24/h2-8H,1H3,(H,26,28)
InChIKeyNDGQAAAERMFDMH-UHFFFAOYSA-N
MW415.29 g/mol
LogP4.29
Rot. Bonds2

About N-[3,5-bis(trifluoromethyl)phenyl]-8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide

N-[3,5-bis(trifluoromethyl)phenyl]-8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide (PubChem CID 20878701) has the molecular formula C18H11F6N3O2 and a molecular weight of 415.29 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
PubChem CID20878701
Molecular FormulaC18H11F6N3O2
Molecular Weight415.29 g/mol
Exact Mass415.08
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
SMILESCc1ccn2c(=O)c(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cnc2c1
InChIInChI=1S/C18H11F6N3O2/c1-9-2-3-27-14(4-9)25-8-13(16(27)29)15(28)26-12-6-10(17(19,20)21)5-11(7-12)18(22,23)24/h2-8H,1H3,(H,26,28)
InChIKeyNDGQAAAERMFDMH-UHFFFAOYSA-N
XLogP4.29
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide (CID 20878701) is N-[3,5-bis(trifluoromethyl)phenyl]-8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide is Cc1ccn2c(=O)c(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cnc2c1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?
The InChIKey is NDGQAAAERMFDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F6N3O2/c1-9-2-3-27-14(4-9)25-8-13(16(27)29)15(28)26-12-6-10(17(19,20)21)5-11(7-12)18(22,23)24/h2-8H,1H3,(H,26,28).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?
N-[3,5-bis(trifluoromethyl)phenyl]-8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide has a molecular weight of 415.29 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 20878701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).