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

C21H20F3N3O3 — CID 134291751

IUPAC2-[5-(hydroxymethyl)-2-methylanilino]-5-(methoxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCOCc1cn(Cc2cc(F)c(F)c(F)c2)c(Nc2cc(CO)ccc2C)nc1=O
InChIInChI=1S/C21H20F3N3O3/c1-12-3-4-13(10-28)7-18(12)25-21-26-20(29)15(11-30-2)9-27(21)8-14-5-16(22)19(24)17(23)6-14/h3-7,9,28H,8,10-11H2,1-2H3,(H,25,26,29)
InChIKeyHUGBWWIPYUOHGW-UHFFFAOYSA-N
MW419.40 g/mol
LogP3.40
Rot. Bonds7

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

2-[5-(hydroxymethyl)-2-methylanilino]-5-(methoxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (PubChem CID 134291751) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is 2-[5-(hydroxymethyl)-2-methylanilino]-5-(methoxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-[5-(hydroxymethyl)-2-methylanilino]-5-(methoxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
PubChem CID134291751
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC Name2-[5-(hydroxymethyl)-2-methylanilino]-5-(methoxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCOCc1cn(Cc2cc(F)c(F)c(F)c2)c(Nc2cc(CO)ccc2C)nc1=O
InChIInChI=1S/C21H20F3N3O3/c1-12-3-4-13(10-28)7-18(12)25-21-26-20(29)15(11-30-2)9-27(21)8-14-5-16(22)19(24)17(23)6-14/h3-7,9,28H,8,10-11H2,1-2H3,(H,25,26,29)
InChIKeyHUGBWWIPYUOHGW-UHFFFAOYSA-N
XLogP3.40
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 53.40
H-Bond Donors ≤ 52
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 2-[5-(hydroxymethyl)-2-methylanilino]-5-(methoxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 2-[5-(hydroxymethyl)-2-methylanilino]-5-(methoxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (CID 134291751) is 2-[5-(hydroxymethyl)-2-methylanilino]-5-(methoxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 2-[5-(hydroxymethyl)-2-methylanilino]-5-(methoxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 2-[5-(hydroxymethyl)-2-methylanilino]-5-(methoxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is COCc1cn(Cc2cc(F)c(F)c(F)c2)c(Nc2cc(CO)ccc2C)nc1=O.
What is the InChIKey of 2-[5-(hydroxymethyl)-2-methylanilino]-5-(methoxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The InChIKey is HUGBWWIPYUOHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c1-12-3-4-13(10-28)7-18(12)25-21-26-20(29)15(11-30-2)9-27(21)8-14-5-16(22)19(24)17(23)6-14/h3-7,9,28H,8,10-11H2,1-2H3,(H,25,26,29).
What are the key properties of 2-[5-(hydroxymethyl)-2-methylanilino]-5-(methoxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
2-[5-(hydroxymethyl)-2-methylanilino]-5-(methoxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one has a molecular weight of 419.40 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(hydroxymethyl)-2-methylanilino]-5-(methoxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 134291751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).