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

C19H12F7N3O2 — CID 134291016

IUPAC5-fluoro-2-[2-methyl-4-(trifluoromethoxy)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCc1cc(OC(F)(F)F)ccc1Nc1nc(=O)c(F)cn1Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C19H12F7N3O2/c1-9-4-11(31-19(24,25)26)2-3-15(9)27-18-28-17(30)14(22)8-29(18)7-10-5-12(20)16(23)13(21)6-10/h2-6,8H,7H2,1H3,(H,27,28,30)
InChIKeyHYADNZNTJHPWOT-UHFFFAOYSA-N
MW447.31 g/mol
LogP4.80
Rot. Bonds5

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

5-fluoro-2-[2-methyl-4-(trifluoromethoxy)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (PubChem CID 134291016) has the molecular formula C19H12F7N3O2 and a molecular weight of 447.31 g/mol. Its IUPAC name is 5-fluoro-2-[2-methyl-4-(trifluoromethoxy)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-fluoro-2-[2-methyl-4-(trifluoromethoxy)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
PubChem CID134291016
Molecular FormulaC19H12F7N3O2
Molecular Weight447.31 g/mol
Exact Mass447.08
IUPAC Name5-fluoro-2-[2-methyl-4-(trifluoromethoxy)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCc1cc(OC(F)(F)F)ccc1Nc1nc(=O)c(F)cn1Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C19H12F7N3O2/c1-9-4-11(31-19(24,25)26)2-3-15(9)27-18-28-17(30)14(22)8-29(18)7-10-5-12(20)16(23)13(21)6-10/h2-6,8H,7H2,1H3,(H,27,28,30)
InChIKeyHYADNZNTJHPWOT-UHFFFAOYSA-N
XLogP4.80
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.31
LogP ≤ 54.80
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-[2-methyl-4-(trifluoromethoxy)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 5-fluoro-2-[2-methyl-4-(trifluoromethoxy)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (CID 134291016) is 5-fluoro-2-[2-methyl-4-(trifluoromethoxy)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5-fluoro-2-[2-methyl-4-(trifluoromethoxy)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 5-fluoro-2-[2-methyl-4-(trifluoromethoxy)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is Cc1cc(OC(F)(F)F)ccc1Nc1nc(=O)c(F)cn1Cc1cc(F)c(F)c(F)c1.
What is the InChIKey of 5-fluoro-2-[2-methyl-4-(trifluoromethoxy)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The InChIKey is HYADNZNTJHPWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F7N3O2/c1-9-4-11(31-19(24,25)26)2-3-15(9)27-18-28-17(30)14(22)8-29(18)7-10-5-12(20)16(23)13(21)6-10/h2-6,8H,7H2,1H3,(H,27,28,30).
What are the key properties of 5-fluoro-2-[2-methyl-4-(trifluoromethoxy)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
5-fluoro-2-[2-methyl-4-(trifluoromethoxy)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one has a molecular weight of 447.31 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[2-methyl-4-(trifluoromethoxy)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 134291016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).