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

C19H15F4N3O2 — CID 134291210

IUPAC5-fluoro-2-[3-(hydroxymethyl)-2-methylanilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCc1c(CO)cccc1Nc1nc(=O)c(F)cn1Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C19H15F4N3O2/c1-10-12(9-27)3-2-4-16(10)24-19-25-18(28)15(22)8-26(19)7-11-5-13(20)17(23)14(21)6-11/h2-6,8,27H,7,9H2,1H3,(H,24,25,28)
InChIKeyIFRYAKYSKOVMNV-UHFFFAOYSA-N
MW393.34 g/mol
LogP3.39
Rot. Bonds5

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

5-fluoro-2-[3-(hydroxymethyl)-2-methylanilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (PubChem CID 134291210) has the molecular formula C19H15F4N3O2 and a molecular weight of 393.34 g/mol. Its IUPAC name is 5-fluoro-2-[3-(hydroxymethyl)-2-methylanilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-fluoro-2-[3-(hydroxymethyl)-2-methylanilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
PubChem CID134291210
Molecular FormulaC19H15F4N3O2
Molecular Weight393.34 g/mol
Exact Mass393.11
IUPAC Name5-fluoro-2-[3-(hydroxymethyl)-2-methylanilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCc1c(CO)cccc1Nc1nc(=O)c(F)cn1Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C19H15F4N3O2/c1-10-12(9-27)3-2-4-16(10)24-19-25-18(28)15(22)8-26(19)7-11-5-13(20)17(23)14(21)6-11/h2-6,8,27H,7,9H2,1H3,(H,24,25,28)
InChIKeyIFRYAKYSKOVMNV-UHFFFAOYSA-N
XLogP3.39
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.34
LogP ≤ 53.39
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-[3-(hydroxymethyl)-2-methylanilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 5-fluoro-2-[3-(hydroxymethyl)-2-methylanilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (CID 134291210) is 5-fluoro-2-[3-(hydroxymethyl)-2-methylanilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5-fluoro-2-[3-(hydroxymethyl)-2-methylanilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 5-fluoro-2-[3-(hydroxymethyl)-2-methylanilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is Cc1c(CO)cccc1Nc1nc(=O)c(F)cn1Cc1cc(F)c(F)c(F)c1.
What is the InChIKey of 5-fluoro-2-[3-(hydroxymethyl)-2-methylanilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The InChIKey is IFRYAKYSKOVMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4N3O2/c1-10-12(9-27)3-2-4-16(10)24-19-25-18(28)15(22)8-26(19)7-11-5-13(20)17(23)14(21)6-11/h2-6,8,27H,7,9H2,1H3,(H,24,25,28).
What are the key properties of 5-fluoro-2-[3-(hydroxymethyl)-2-methylanilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
5-fluoro-2-[3-(hydroxymethyl)-2-methylanilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one has a molecular weight of 393.34 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[3-(hydroxymethyl)-2-methylanilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 134291210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).