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

C25H20F4N4O2 — CID 134291126

IUPAC2-[4-fluoro-2-methyl-5-(1-methyl-2-oxo-3-pyridinyl)anilino]-5-methyl-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCc1cc(F)c(-c2cccn(C)c2=O)cc1Nc1nc(=O)c(C)cn1Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C25H20F4N4O2/c1-13-7-18(26)17(16-5-4-6-32(3)24(16)35)10-21(13)30-25-31-23(34)14(2)11-33(25)12-15-8-19(27)22(29)20(28)9-15/h4-11H,12H2,1-3H3,(H,30,31,34)
InChIKeyWEXKCWZSSRLWDD-UHFFFAOYSA-N
MW484.45 g/mol
LogP4.57
Rot. Bonds5

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

2-[4-fluoro-2-methyl-5-(1-methyl-2-oxo-3-pyridinyl)anilino]-5-methyl-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (PubChem CID 134291126) has the molecular formula C25H20F4N4O2 and a molecular weight of 484.45 g/mol. Its IUPAC name is 2-[4-fluoro-2-methyl-5-(1-methyl-2-oxo-3-pyridinyl)anilino]-5-methyl-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-fluoro-2-methyl-5-(1-methyl-2-oxo-3-pyridinyl)anilino]-5-methyl-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
PubChem CID134291126
Molecular FormulaC25H20F4N4O2
Molecular Weight484.45 g/mol
Exact Mass484.15
IUPAC Name2-[4-fluoro-2-methyl-5-(1-methyl-2-oxo-3-pyridinyl)anilino]-5-methyl-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCc1cc(F)c(-c2cccn(C)c2=O)cc1Nc1nc(=O)c(C)cn1Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C25H20F4N4O2/c1-13-7-18(26)17(16-5-4-6-32(3)24(16)35)10-21(13)30-25-31-23(34)14(2)11-33(25)12-15-8-19(27)22(29)20(28)9-15/h4-11H,12H2,1-3H3,(H,30,31,34)
InChIKeyWEXKCWZSSRLWDD-UHFFFAOYSA-N
XLogP4.57
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.45
LogP ≤ 54.57
H-Bond Donors ≤ 51
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-[4-fluoro-2-methyl-5-(1-methyl-2-oxo-3-pyridinyl)anilino]-5-methyl-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 2-[4-fluoro-2-methyl-5-(1-methyl-2-oxo-3-pyridinyl)anilino]-5-methyl-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (CID 134291126) is 2-[4-fluoro-2-methyl-5-(1-methyl-2-oxo-3-pyridinyl)anilino]-5-methyl-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 2-[4-fluoro-2-methyl-5-(1-methyl-2-oxo-3-pyridinyl)anilino]-5-methyl-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 2-[4-fluoro-2-methyl-5-(1-methyl-2-oxo-3-pyridinyl)anilino]-5-methyl-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is Cc1cc(F)c(-c2cccn(C)c2=O)cc1Nc1nc(=O)c(C)cn1Cc1cc(F)c(F)c(F)c1.
What is the InChIKey of 2-[4-fluoro-2-methyl-5-(1-methyl-2-oxo-3-pyridinyl)anilino]-5-methyl-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The InChIKey is WEXKCWZSSRLWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N4O2/c1-13-7-18(26)17(16-5-4-6-32(3)24(16)35)10-21(13)30-25-31-23(34)14(2)11-33(25)12-15-8-19(27)22(29)20(28)9-15/h4-11H,12H2,1-3H3,(H,30,31,34).
What are the key properties of 2-[4-fluoro-2-methyl-5-(1-methyl-2-oxo-3-pyridinyl)anilino]-5-methyl-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
2-[4-fluoro-2-methyl-5-(1-methyl-2-oxo-3-pyridinyl)anilino]-5-methyl-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one has a molecular weight of 484.45 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2-methyl-5-(1-methyl-2-oxo-3-pyridinyl)anilino]-5-methyl-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 134291126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).