1-benzyl-5-methoxy-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-one

C20H18F3N3O2 — CID 155110230

IUPAC1-benzyl-5-methoxy-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-one
SMILESCOc1cn(Cc2ccccc2)c(NCc2ccccc2C(F)(F)F)nc1=O
InChIInChI=1S/C20H18F3N3O2/c1-28-17-13-26(12-14-7-3-2-4-8-14)19(25-18(17)27)24-11-15-9-5-6-10-16(15)20(21,22)23/h2-10,13H,11-12H2,1H3,(H,24,25,27)
InChIKeyUVBMOSVTHRHXRE-UHFFFAOYSA-N
MW389.38 g/mol
LogP3.93
Rot. Bonds6

About 1-benzyl-5-methoxy-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-one

1-benzyl-5-methoxy-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-one (PubChem CID 155110230) has the molecular formula C20H18F3N3O2 and a molecular weight of 389.38 g/mol. Its IUPAC name is 1-benzyl-5-methoxy-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-one.

Molecular Properties

Compound Name1-benzyl-5-methoxy-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-one
PubChem CID155110230
Molecular FormulaC20H18F3N3O2
Molecular Weight389.38 g/mol
Exact Mass389.14
IUPAC Name1-benzyl-5-methoxy-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-one
SMILESCOc1cn(Cc2ccccc2)c(NCc2ccccc2C(F)(F)F)nc1=O
InChIInChI=1S/C20H18F3N3O2/c1-28-17-13-26(12-14-7-3-2-4-8-14)19(25-18(17)27)24-11-15-9-5-6-10-16(15)20(21,22)23/h2-10,13H,11-12H2,1H3,(H,24,25,27)
InChIKeyUVBMOSVTHRHXRE-UHFFFAOYSA-N
XLogP3.93
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-methoxy-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-one?
The IUPAC name of 1-benzyl-5-methoxy-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-one (CID 155110230) is 1-benzyl-5-methoxy-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-one.
What is the SMILES notation for 1-benzyl-5-methoxy-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-one?
The canonical SMILES for 1-benzyl-5-methoxy-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-one is COc1cn(Cc2ccccc2)c(NCc2ccccc2C(F)(F)F)nc1=O.
What is the InChIKey of 1-benzyl-5-methoxy-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-one?
The InChIKey is UVBMOSVTHRHXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2/c1-28-17-13-26(12-14-7-3-2-4-8-14)19(25-18(17)27)24-11-15-9-5-6-10-16(15)20(21,22)23/h2-10,13H,11-12H2,1H3,(H,24,25,27).
What are the key properties of 1-benzyl-5-methoxy-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-one?
1-benzyl-5-methoxy-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-one has a molecular weight of 389.38 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-methoxy-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-one is sourced from PubChem (CID 155110230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).