4-[2,5-bis(trifluoromethyl)phenyl]-5-cyano-N-ethyl-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide

C17H14F6N4O2 — CID 10136900

IUPAC4-[2,5-bis(trifluoromethyl)phenyl]-5-cyano-N-ethyl-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide
SMILESCCNC(=O)N1C(=O)NC(C)=C(C#N)C1c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C17H14F6N4O2/c1-3-25-14(28)27-13(11(7-24)8(2)26-15(27)29)10-6-9(16(18,19)20)4-5-12(10)17(21,22)23/h4-6,13H,3H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyPVDQGWMCZISBTO-UHFFFAOYSA-N
MW420.31 g/mol
LogP4.32
Rot. Bonds2

About 4-[2,5-bis(trifluoromethyl)phenyl]-5-cyano-N-ethyl-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide

4-[2,5-bis(trifluoromethyl)phenyl]-5-cyano-N-ethyl-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide (PubChem CID 10136900) has the molecular formula C17H14F6N4O2 and a molecular weight of 420.31 g/mol. Its IUPAC name is 4-[2,5-bis(trifluoromethyl)phenyl]-5-cyano-N-ethyl-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide.

Molecular Properties

Compound Name4-[2,5-bis(trifluoromethyl)phenyl]-5-cyano-N-ethyl-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide
PubChem CID10136900
Molecular FormulaC17H14F6N4O2
Molecular Weight420.31 g/mol
Exact Mass420.10
IUPAC Name4-[2,5-bis(trifluoromethyl)phenyl]-5-cyano-N-ethyl-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide
SMILESCCNC(=O)N1C(=O)NC(C)=C(C#N)C1c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C17H14F6N4O2/c1-3-25-14(28)27-13(11(7-24)8(2)26-15(27)29)10-6-9(16(18,19)20)4-5-12(10)17(21,22)23/h4-6,13H,3H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyPVDQGWMCZISBTO-UHFFFAOYSA-N
XLogP4.32
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.31
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[2,5-bis(trifluoromethyl)phenyl]-5-cyano-N-ethyl-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide with MolForge

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Related Compounds

US20240262804, Example 40
CID 172430235
US20240262804, Example 41
CID 172430236
US20240262804, Example 42
CID 172430237
US20240262804, Example 264
CID 172430390
US20240262804, Example 302
CID 172430428
US20240262804, Example 311
CID 172430437
US20240262804, Example 322
CID 172430447
US20240262804, Example 332
CID 172430457
3-(4-methylphenyl)-1-oxo-3-(trifluoromethyl)-2H-pyrido[1,2-c]pyrimidine-4-carbonitrile
CID 5076972
5-cyano-4-(3-cyano-4-fluorophenyl)-N-ethyl-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide
CID 9858568
5-cyano-N-ethyl-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3-carboxamide
CID 9924619
Ethyl 5-cyano-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3-carboxylate
CID 9946545

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-bis(trifluoromethyl)phenyl]-5-cyano-N-ethyl-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide?
The IUPAC name of 4-[2,5-bis(trifluoromethyl)phenyl]-5-cyano-N-ethyl-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide (CID 10136900) is 4-[2,5-bis(trifluoromethyl)phenyl]-5-cyano-N-ethyl-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide.
What is the SMILES notation for 4-[2,5-bis(trifluoromethyl)phenyl]-5-cyano-N-ethyl-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide?
The canonical SMILES for 4-[2,5-bis(trifluoromethyl)phenyl]-5-cyano-N-ethyl-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide is CCNC(=O)N1C(=O)NC(C)=C(C#N)C1c1cc(C(F)(F)F)ccc1C(F)(F)F.
What is the InChIKey of 4-[2,5-bis(trifluoromethyl)phenyl]-5-cyano-N-ethyl-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide?
The InChIKey is PVDQGWMCZISBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F6N4O2/c1-3-25-14(28)27-13(11(7-24)8(2)26-15(27)29)10-6-9(16(18,19)20)4-5-12(10)17(21,22)23/h4-6,13H,3H2,1-2H3,(H,25,28)(H,26,29).
What are the key properties of 4-[2,5-bis(trifluoromethyl)phenyl]-5-cyano-N-ethyl-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide?
4-[2,5-bis(trifluoromethyl)phenyl]-5-cyano-N-ethyl-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide has a molecular weight of 420.31 g/mol, XLogP of 4.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-bis(trifluoromethyl)phenyl]-5-cyano-N-ethyl-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide is sourced from PubChem (CID 10136900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).