5-(methoxymethyl)-2-(5-methoxy-2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one

C21H20F3N3O3 — CID 134290176

IUPAC5-(methoxymethyl)-2-(5-methoxy-2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCOCc1cn(Cc2cc(F)c(F)c(F)c2)c(Nc2cc(OC)ccc2C)nc1=O
InChIInChI=1S/C21H20F3N3O3/c1-12-4-5-15(30-3)8-18(12)25-21-26-20(28)14(11-29-2)10-27(21)9-13-6-16(22)19(24)17(23)7-13/h4-8,10H,9,11H2,1-3H3,(H,25,26,28)
InChIKeyGMRZGHXKCULBOM-UHFFFAOYSA-N
MW419.40 g/mol
LogP3.92
Rot. Bonds7

About 5-(methoxymethyl)-2-(5-methoxy-2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one

5-(methoxymethyl)-2-(5-methoxy-2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (PubChem CID 134290176) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is 5-(methoxymethyl)-2-(5-methoxy-2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-(methoxymethyl)-2-(5-methoxy-2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
PubChem CID134290176
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC Name5-(methoxymethyl)-2-(5-methoxy-2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCOCc1cn(Cc2cc(F)c(F)c(F)c2)c(Nc2cc(OC)ccc2C)nc1=O
InChIInChI=1S/C21H20F3N3O3/c1-12-4-5-15(30-3)8-18(12)25-21-26-20(28)14(11-29-2)10-27(21)9-13-6-16(22)19(24)17(23)7-13/h4-8,10H,9,11H2,1-3H3,(H,25,26,28)
InChIKeyGMRZGHXKCULBOM-UHFFFAOYSA-N
XLogP3.92
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethyl)-2-(5-methoxy-2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 5-(methoxymethyl)-2-(5-methoxy-2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (CID 134290176) is 5-(methoxymethyl)-2-(5-methoxy-2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5-(methoxymethyl)-2-(5-methoxy-2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 5-(methoxymethyl)-2-(5-methoxy-2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is COCc1cn(Cc2cc(F)c(F)c(F)c2)c(Nc2cc(OC)ccc2C)nc1=O.
What is the InChIKey of 5-(methoxymethyl)-2-(5-methoxy-2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The InChIKey is GMRZGHXKCULBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c1-12-4-5-15(30-3)8-18(12)25-21-26-20(28)14(11-29-2)10-27(21)9-13-6-16(22)19(24)17(23)7-13/h4-8,10H,9,11H2,1-3H3,(H,25,26,28).
What are the key properties of 5-(methoxymethyl)-2-(5-methoxy-2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
5-(methoxymethyl)-2-(5-methoxy-2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one has a molecular weight of 419.40 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethyl)-2-(5-methoxy-2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 134290176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).