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

C18H12F5N3O — CID 134291218

IUPAC5-fluoro-2-(2-fluoro-3-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCc1cccc(Nc2nc(=O)c(F)cn2Cc2cc(F)c(F)c(F)c2)c1F
InChIInChI=1S/C18H12F5N3O/c1-9-3-2-4-14(15(9)22)24-18-25-17(27)13(21)8-26(18)7-10-5-11(19)16(23)12(20)6-10/h2-6,8H,7H2,1H3,(H,24,25,27)
InChIKeyNOYRMLXMUIZBLB-UHFFFAOYSA-N
MW381.30 g/mol
LogP4.04
Rot. Bonds4

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

5-fluoro-2-(2-fluoro-3-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (PubChem CID 134291218) has the molecular formula C18H12F5N3O and a molecular weight of 381.30 g/mol. Its IUPAC name is 5-fluoro-2-(2-fluoro-3-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-fluoro-2-(2-fluoro-3-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
PubChem CID134291218
Molecular FormulaC18H12F5N3O
Molecular Weight381.30 g/mol
Exact Mass381.09
IUPAC Name5-fluoro-2-(2-fluoro-3-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCc1cccc(Nc2nc(=O)c(F)cn2Cc2cc(F)c(F)c(F)c2)c1F
InChIInChI=1S/C18H12F5N3O/c1-9-3-2-4-14(15(9)22)24-18-25-17(27)13(21)8-26(18)7-10-5-11(19)16(23)12(20)6-10/h2-6,8H,7H2,1H3,(H,24,25,27)
InChIKeyNOYRMLXMUIZBLB-UHFFFAOYSA-N
XLogP4.04
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.30
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-fluoro-3-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 5-fluoro-2-(2-fluoro-3-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (CID 134291218) is 5-fluoro-2-(2-fluoro-3-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5-fluoro-2-(2-fluoro-3-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 5-fluoro-2-(2-fluoro-3-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is Cc1cccc(Nc2nc(=O)c(F)cn2Cc2cc(F)c(F)c(F)c2)c1F.
What is the InChIKey of 5-fluoro-2-(2-fluoro-3-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The InChIKey is NOYRMLXMUIZBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F5N3O/c1-9-3-2-4-14(15(9)22)24-18-25-17(27)13(21)8-26(18)7-10-5-11(19)16(23)12(20)6-10/h2-6,8H,7H2,1H3,(H,24,25,27).
What are the key properties of 5-fluoro-2-(2-fluoro-3-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
5-fluoro-2-(2-fluoro-3-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one has a molecular weight of 381.30 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(2-fluoro-3-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 134291218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).