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

C20H17F4N3O2 — CID 134290938

IUPAC5-fluoro-2-[5-(methoxymethyl)-2-methylanilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCOCc1ccc(C)c(Nc2nc(=O)c(F)cn2Cc2cc(F)c(F)c(F)c2)c1
InChIInChI=1S/C20H17F4N3O2/c1-11-3-4-12(10-29-2)7-17(11)25-20-26-19(28)16(23)9-27(20)8-13-5-14(21)18(24)15(22)6-13/h3-7,9H,8,10H2,1-2H3,(H,25,26,28)
InChIKeySMGZHEWIEAPUPG-UHFFFAOYSA-N
MW407.37 g/mol
LogP4.05
Rot. Bonds6

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

5-fluoro-2-[5-(methoxymethyl)-2-methylanilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (PubChem CID 134290938) has the molecular formula C20H17F4N3O2 and a molecular weight of 407.37 g/mol. Its IUPAC name is 5-fluoro-2-[5-(methoxymethyl)-2-methylanilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-fluoro-2-[5-(methoxymethyl)-2-methylanilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
PubChem CID134290938
Molecular FormulaC20H17F4N3O2
Molecular Weight407.37 g/mol
Exact Mass407.13
IUPAC Name5-fluoro-2-[5-(methoxymethyl)-2-methylanilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCOCc1ccc(C)c(Nc2nc(=O)c(F)cn2Cc2cc(F)c(F)c(F)c2)c1
InChIInChI=1S/C20H17F4N3O2/c1-11-3-4-12(10-29-2)7-17(11)25-20-26-19(28)16(23)9-27(20)8-13-5-14(21)18(24)15(22)6-13/h3-7,9H,8,10H2,1-2H3,(H,25,26,28)
InChIKeySMGZHEWIEAPUPG-UHFFFAOYSA-N
XLogP4.05
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.37
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-fluoro-2-[5-(methoxymethyl)-2-methylanilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 5-fluoro-2-[5-(methoxymethyl)-2-methylanilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (CID 134290938) is 5-fluoro-2-[5-(methoxymethyl)-2-methylanilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5-fluoro-2-[5-(methoxymethyl)-2-methylanilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 5-fluoro-2-[5-(methoxymethyl)-2-methylanilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is COCc1ccc(C)c(Nc2nc(=O)c(F)cn2Cc2cc(F)c(F)c(F)c2)c1.
What is the InChIKey of 5-fluoro-2-[5-(methoxymethyl)-2-methylanilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The InChIKey is SMGZHEWIEAPUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N3O2/c1-11-3-4-12(10-29-2)7-17(11)25-20-26-19(28)16(23)9-27(20)8-13-5-14(21)18(24)15(22)6-13/h3-7,9H,8,10H2,1-2H3,(H,25,26,28).
What are the key properties of 5-fluoro-2-[5-(methoxymethyl)-2-methylanilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
5-fluoro-2-[5-(methoxymethyl)-2-methylanilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one has a molecular weight of 407.37 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[5-(methoxymethyl)-2-methylanilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 134290938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).