5-(methoxymethyl)-2-[2-methyl-5-(1,3-oxazol-2-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one

C23H19F3N4O3 — CID 134291460

IUPAC5-(methoxymethyl)-2-[2-methyl-5-(1,3-oxazol-2-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCOCc1cn(Cc2cc(F)c(F)c(F)c2)c(Nc2cc(-c3ncco3)ccc2C)nc1=O
InChIInChI=1S/C23H19F3N4O3/c1-13-3-4-15(22-27-5-6-33-22)9-19(13)28-23-29-21(31)16(12-32-2)11-30(23)10-14-7-17(24)20(26)18(25)8-14/h3-9,11H,10,12H2,1-2H3,(H,28,29,31)
InChIKeyXRPLYSOKERIUIL-UHFFFAOYSA-N
MW456.42 g/mol
LogP4.56
Rot. Bonds7

About 5-(methoxymethyl)-2-[2-methyl-5-(1,3-oxazol-2-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one

5-(methoxymethyl)-2-[2-methyl-5-(1,3-oxazol-2-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (PubChem CID 134291460) has the molecular formula C23H19F3N4O3 and a molecular weight of 456.42 g/mol. Its IUPAC name is 5-(methoxymethyl)-2-[2-methyl-5-(1,3-oxazol-2-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-(methoxymethyl)-2-[2-methyl-5-(1,3-oxazol-2-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
PubChem CID134291460
Molecular FormulaC23H19F3N4O3
Molecular Weight456.42 g/mol
Exact Mass456.14
IUPAC Name5-(methoxymethyl)-2-[2-methyl-5-(1,3-oxazol-2-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCOCc1cn(Cc2cc(F)c(F)c(F)c2)c(Nc2cc(-c3ncco3)ccc2C)nc1=O
InChIInChI=1S/C23H19F3N4O3/c1-13-3-4-15(22-27-5-6-33-22)9-19(13)28-23-29-21(31)16(12-32-2)11-30(23)10-14-7-17(24)20(26)18(25)8-14/h3-9,11H,10,12H2,1-2H3,(H,28,29,31)
InChIKeyXRPLYSOKERIUIL-UHFFFAOYSA-N
XLogP4.56
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-methyl-5-(1,3-oxazol-2-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 5-(methoxymethyl)-2-[2-methyl-5-(1,3-oxazol-2-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (CID 134291460) is 5-(methoxymethyl)-2-[2-methyl-5-(1,3-oxazol-2-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5-(methoxymethyl)-2-[2-methyl-5-(1,3-oxazol-2-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 5-(methoxymethyl)-2-[2-methyl-5-(1,3-oxazol-2-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is COCc1cn(Cc2cc(F)c(F)c(F)c2)c(Nc2cc(-c3ncco3)ccc2C)nc1=O.
What is the InChIKey of 5-(methoxymethyl)-2-[2-methyl-5-(1,3-oxazol-2-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The InChIKey is XRPLYSOKERIUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O3/c1-13-3-4-15(22-27-5-6-33-22)9-19(13)28-23-29-21(31)16(12-32-2)11-30(23)10-14-7-17(24)20(26)18(25)8-14/h3-9,11H,10,12H2,1-2H3,(H,28,29,31).
What are the key properties of 5-(methoxymethyl)-2-[2-methyl-5-(1,3-oxazol-2-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
5-(methoxymethyl)-2-[2-methyl-5-(1,3-oxazol-2-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one has a molecular weight of 456.42 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethyl)-2-[2-methyl-5-(1,3-oxazol-2-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 134291460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).