4-(methoxymethyl)-2-[[2-(trifluoromethyl)phenyl]methylamino]-1H-pyrimidin-6-one

C14H14F3N3O2 — CID 136741567

IUPAC4-(methoxymethyl)-2-[[2-(trifluoromethyl)phenyl]methylamino]-1H-pyrimidin-6-one
SMILESCOCc1cc(=O)[nH]c(NCc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C14H14F3N3O2/c1-22-8-10-6-12(21)20-13(19-10)18-7-9-4-2-3-5-11(9)14(15,16)17/h2-6H,7-8H2,1H3,(H2,18,19,20,21)
InChIKeyXVFKXSSNJJJTEO-UHFFFAOYSA-N
MW313.28 g/mol
LogP2.55
Rot. Bonds5

About 4-(methoxymethyl)-2-[[2-(trifluoromethyl)phenyl]methylamino]-1H-pyrimidin-6-one

4-(methoxymethyl)-2-[[2-(trifluoromethyl)phenyl]methylamino]-1H-pyrimidin-6-one (PubChem CID 136741567) has the molecular formula C14H14F3N3O2 and a molecular weight of 313.28 g/mol. Its IUPAC name is 4-(methoxymethyl)-2-[[2-(trifluoromethyl)phenyl]methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(methoxymethyl)-2-[[2-(trifluoromethyl)phenyl]methylamino]-1H-pyrimidin-6-one
PubChem CID136741567
Molecular FormulaC14H14F3N3O2
Molecular Weight313.28 g/mol
Exact Mass313.10
IUPAC Name4-(methoxymethyl)-2-[[2-(trifluoromethyl)phenyl]methylamino]-1H-pyrimidin-6-one
SMILESCOCc1cc(=O)[nH]c(NCc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C14H14F3N3O2/c1-22-8-10-6-12(21)20-13(19-10)18-7-9-4-2-3-5-11(9)14(15,16)17/h2-6H,7-8H2,1H3,(H2,18,19,20,21)
InChIKeyXVFKXSSNJJJTEO-UHFFFAOYSA-N
XLogP2.55
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(methoxymethyl)-2-[[2-(trifluoromethyl)phenyl]methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 4-(methoxymethyl)-2-[[2-(trifluoromethyl)phenyl]methylamino]-1H-pyrimidin-6-one (CID 136741567) is 4-(methoxymethyl)-2-[[2-(trifluoromethyl)phenyl]methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(methoxymethyl)-2-[[2-(trifluoromethyl)phenyl]methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-(methoxymethyl)-2-[[2-(trifluoromethyl)phenyl]methylamino]-1H-pyrimidin-6-one is COCc1cc(=O)[nH]c(NCc2ccccc2C(F)(F)F)n1.
What is the InChIKey of 4-(methoxymethyl)-2-[[2-(trifluoromethyl)phenyl]methylamino]-1H-pyrimidin-6-one?
The InChIKey is XVFKXSSNJJJTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O2/c1-22-8-10-6-12(21)20-13(19-10)18-7-9-4-2-3-5-11(9)14(15,16)17/h2-6H,7-8H2,1H3,(H2,18,19,20,21).
What are the key properties of 4-(methoxymethyl)-2-[[2-(trifluoromethyl)phenyl]methylamino]-1H-pyrimidin-6-one?
4-(methoxymethyl)-2-[[2-(trifluoromethyl)phenyl]methylamino]-1H-pyrimidin-6-one has a molecular weight of 313.28 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethyl)-2-[[2-(trifluoromethyl)phenyl]methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136741567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).