1-methyl-2-[2-(methylamino)ethyl]-9-(trifluoromethyl)-3,8-dihydro-2H-cyclohepta[d]pyrimidin-4-one

C14H18F3N3O — CID 143276087

IUPAC1-methyl-2-[2-(methylamino)ethyl]-9-(trifluoromethyl)-3,8-dihydro-2H-cyclohepta[d]pyrimidin-4-one
SMILESCNCCC1NC(=O)C2=CC=CCC(C(F)(F)F)=C2N1C
InChIInChI=1S/C14H18F3N3O/c1-18-8-7-11-19-13(21)9-5-3-4-6-10(14(15,16)17)12(9)20(11)2/h3-5,11,18H,6-8H2,1-2H3,(H,19,21)
InChIKeyKEQADFPKXSVQGB-UHFFFAOYSA-N
MW301.31 g/mol
LogP1.69
Rot. Bonds3

About 1-methyl-2-[2-(methylamino)ethyl]-9-(trifluoromethyl)-3,8-dihydro-2H-cyclohepta[d]pyrimidin-4-one

1-methyl-2-[2-(methylamino)ethyl]-9-(trifluoromethyl)-3,8-dihydro-2H-cyclohepta[d]pyrimidin-4-one (PubChem CID 143276087) has the molecular formula C14H18F3N3O and a molecular weight of 301.31 g/mol. Its IUPAC name is 1-methyl-2-[2-(methylamino)ethyl]-9-(trifluoromethyl)-3,8-dihydro-2H-cyclohepta[d]pyrimidin-4-one.

Molecular Properties

Compound Name1-methyl-2-[2-(methylamino)ethyl]-9-(trifluoromethyl)-3,8-dihydro-2H-cyclohepta[d]pyrimidin-4-one
PubChem CID143276087
Molecular FormulaC14H18F3N3O
Molecular Weight301.31 g/mol
Exact Mass301.14
IUPAC Name1-methyl-2-[2-(methylamino)ethyl]-9-(trifluoromethyl)-3,8-dihydro-2H-cyclohepta[d]pyrimidin-4-one
SMILESCNCCC1NC(=O)C2=CC=CCC(C(F)(F)F)=C2N1C
InChIInChI=1S/C14H18F3N3O/c1-18-8-7-11-19-13(21)9-5-3-4-6-10(14(15,16)17)12(9)20(11)2/h3-5,11,18H,6-8H2,1-2H3,(H,19,21)
InChIKeyKEQADFPKXSVQGB-UHFFFAOYSA-N
XLogP1.69
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[2-(methylamino)ethyl]-9-(trifluoromethyl)-3,8-dihydro-2H-cyclohepta[d]pyrimidin-4-one?
The IUPAC name of 1-methyl-2-[2-(methylamino)ethyl]-9-(trifluoromethyl)-3,8-dihydro-2H-cyclohepta[d]pyrimidin-4-one (CID 143276087) is 1-methyl-2-[2-(methylamino)ethyl]-9-(trifluoromethyl)-3,8-dihydro-2H-cyclohepta[d]pyrimidin-4-one.
What is the SMILES notation for 1-methyl-2-[2-(methylamino)ethyl]-9-(trifluoromethyl)-3,8-dihydro-2H-cyclohepta[d]pyrimidin-4-one?
The canonical SMILES for 1-methyl-2-[2-(methylamino)ethyl]-9-(trifluoromethyl)-3,8-dihydro-2H-cyclohepta[d]pyrimidin-4-one is CNCCC1NC(=O)C2=CC=CCC(C(F)(F)F)=C2N1C.
What is the InChIKey of 1-methyl-2-[2-(methylamino)ethyl]-9-(trifluoromethyl)-3,8-dihydro-2H-cyclohepta[d]pyrimidin-4-one?
The InChIKey is KEQADFPKXSVQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O/c1-18-8-7-11-19-13(21)9-5-3-4-6-10(14(15,16)17)12(9)20(11)2/h3-5,11,18H,6-8H2,1-2H3,(H,19,21).
What are the key properties of 1-methyl-2-[2-(methylamino)ethyl]-9-(trifluoromethyl)-3,8-dihydro-2H-cyclohepta[d]pyrimidin-4-one?
1-methyl-2-[2-(methylamino)ethyl]-9-(trifluoromethyl)-3,8-dihydro-2H-cyclohepta[d]pyrimidin-4-one has a molecular weight of 301.31 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[2-(methylamino)ethyl]-9-(trifluoromethyl)-3,8-dihydro-2H-cyclohepta[d]pyrimidin-4-one is sourced from PubChem (CID 143276087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).