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

C20H17F4N3O2 — CID 134291741

IUPAC5-fluoro-2-[5-(hydroxymethyl)-2,4-dimethylanilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCc1cc(C)c(Nc2nc(=O)c(F)cn2Cc2cc(F)c(F)c(F)c2)cc1CO
InChIInChI=1S/C20H17F4N3O2/c1-10-3-11(2)17(6-13(10)9-28)25-20-26-19(29)16(23)8-27(20)7-12-4-14(21)18(24)15(22)5-12/h3-6,8,28H,7,9H2,1-2H3,(H,25,26,29)
InChIKeyHKQIIKLLWAYXKR-UHFFFAOYSA-N
MW407.37 g/mol
LogP3.70
Rot. Bonds5

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

5-fluoro-2-[5-(hydroxymethyl)-2,4-dimethylanilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (PubChem CID 134291741) has the molecular formula C20H17F4N3O2 and a molecular weight of 407.37 g/mol. Its IUPAC name is 5-fluoro-2-[5-(hydroxymethyl)-2,4-dimethylanilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-fluoro-2-[5-(hydroxymethyl)-2,4-dimethylanilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
PubChem CID134291741
Molecular FormulaC20H17F4N3O2
Molecular Weight407.37 g/mol
Exact Mass407.13
IUPAC Name5-fluoro-2-[5-(hydroxymethyl)-2,4-dimethylanilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCc1cc(C)c(Nc2nc(=O)c(F)cn2Cc2cc(F)c(F)c(F)c2)cc1CO
InChIInChI=1S/C20H17F4N3O2/c1-10-3-11(2)17(6-13(10)9-28)25-20-26-19(29)16(23)8-27(20)7-12-4-14(21)18(24)15(22)5-12/h3-6,8,28H,7,9H2,1-2H3,(H,25,26,29)
InChIKeyHKQIIKLLWAYXKR-UHFFFAOYSA-N
XLogP3.70
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.37
LogP ≤ 53.70
H-Bond Donors ≤ 52
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-(hydroxymethyl)-2,4-dimethylanilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 5-fluoro-2-[5-(hydroxymethyl)-2,4-dimethylanilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (CID 134291741) is 5-fluoro-2-[5-(hydroxymethyl)-2,4-dimethylanilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5-fluoro-2-[5-(hydroxymethyl)-2,4-dimethylanilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 5-fluoro-2-[5-(hydroxymethyl)-2,4-dimethylanilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is Cc1cc(C)c(Nc2nc(=O)c(F)cn2Cc2cc(F)c(F)c(F)c2)cc1CO.
What is the InChIKey of 5-fluoro-2-[5-(hydroxymethyl)-2,4-dimethylanilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The InChIKey is HKQIIKLLWAYXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N3O2/c1-10-3-11(2)17(6-13(10)9-28)25-20-26-19(29)16(23)8-27(20)7-12-4-14(21)18(24)15(22)5-12/h3-6,8,28H,7,9H2,1-2H3,(H,25,26,29).
What are the key properties of 5-fluoro-2-[5-(hydroxymethyl)-2,4-dimethylanilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
5-fluoro-2-[5-(hydroxymethyl)-2,4-dimethylanilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one has a molecular weight of 407.37 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[5-(hydroxymethyl)-2,4-dimethylanilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 134291741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).