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

C20H18F4N4O — CID 134291236

IUPAC2-[4-(dimethylamino)-2-methylanilino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCc1cc(N(C)C)ccc1Nc1nc(=O)c(F)cn1Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C20H18F4N4O/c1-11-6-13(27(2)3)4-5-17(11)25-20-26-19(29)16(23)10-28(20)9-12-7-14(21)18(24)15(22)8-12/h4-8,10H,9H2,1-3H3,(H,25,26,29)
InChIKeyQXEIYXHMLQFTMC-UHFFFAOYSA-N
MW406.38 g/mol
LogP3.97
Rot. Bonds5

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

2-[4-(dimethylamino)-2-methylanilino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (PubChem CID 134291236) has the molecular formula C20H18F4N4O and a molecular weight of 406.38 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-2-methylanilino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-(dimethylamino)-2-methylanilino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
PubChem CID134291236
Molecular FormulaC20H18F4N4O
Molecular Weight406.38 g/mol
Exact Mass406.14
IUPAC Name2-[4-(dimethylamino)-2-methylanilino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCc1cc(N(C)C)ccc1Nc1nc(=O)c(F)cn1Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C20H18F4N4O/c1-11-6-13(27(2)3)4-5-17(11)25-20-26-19(29)16(23)10-28(20)9-12-7-14(21)18(24)15(22)8-12/h4-8,10H,9H2,1-3H3,(H,25,26,29)
InChIKeyQXEIYXHMLQFTMC-UHFFFAOYSA-N
XLogP3.97
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)-2-methylanilino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 2-[4-(dimethylamino)-2-methylanilino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (CID 134291236) is 2-[4-(dimethylamino)-2-methylanilino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 2-[4-(dimethylamino)-2-methylanilino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 2-[4-(dimethylamino)-2-methylanilino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is Cc1cc(N(C)C)ccc1Nc1nc(=O)c(F)cn1Cc1cc(F)c(F)c(F)c1.
What is the InChIKey of 2-[4-(dimethylamino)-2-methylanilino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The InChIKey is QXEIYXHMLQFTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N4O/c1-11-6-13(27(2)3)4-5-17(11)25-20-26-19(29)16(23)10-28(20)9-12-7-14(21)18(24)15(22)8-12/h4-8,10H,9H2,1-3H3,(H,25,26,29).
What are the key properties of 2-[4-(dimethylamino)-2-methylanilino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
2-[4-(dimethylamino)-2-methylanilino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one has a molecular weight of 406.38 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)-2-methylanilino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 134291236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).