2-[(5,6-dimethoxy-2-methyl-3-pyridinyl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one

C19H16F4N4O3 — CID 134291551

IUPAC2-[(5,6-dimethoxy-2-methyl-3-pyridinyl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCOc1cc(Nc2nc(=O)c(F)cn2Cc2cc(F)c(F)c(F)c2)c(C)nc1OC
InChIInChI=1S/C19H16F4N4O3/c1-9-14(6-15(29-2)18(24-9)30-3)25-19-26-17(28)13(22)8-27(19)7-10-4-11(20)16(23)12(21)5-10/h4-6,8H,7H2,1-3H3,(H,25,26,28)
InChIKeyANUURLHJEDOVHI-UHFFFAOYSA-N
MW424.35 g/mol
LogP3.31
Rot. Bonds6

About 2-[(5,6-dimethoxy-2-methyl-3-pyridinyl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one

2-[(5,6-dimethoxy-2-methyl-3-pyridinyl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (PubChem CID 134291551) has the molecular formula C19H16F4N4O3 and a molecular weight of 424.35 g/mol. Its IUPAC name is 2-[(5,6-dimethoxy-2-methyl-3-pyridinyl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(5,6-dimethoxy-2-methyl-3-pyridinyl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
PubChem CID134291551
Molecular FormulaC19H16F4N4O3
Molecular Weight424.35 g/mol
Exact Mass424.12
IUPAC Name2-[(5,6-dimethoxy-2-methyl-3-pyridinyl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCOc1cc(Nc2nc(=O)c(F)cn2Cc2cc(F)c(F)c(F)c2)c(C)nc1OC
InChIInChI=1S/C19H16F4N4O3/c1-9-14(6-15(29-2)18(24-9)30-3)25-19-26-17(28)13(22)8-27(19)7-10-4-11(20)16(23)12(21)5-10/h4-6,8H,7H2,1-3H3,(H,25,26,28)
InChIKeyANUURLHJEDOVHI-UHFFFAOYSA-N
XLogP3.31
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.35
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-[(5,6-dimethoxy-2-methyl-3-pyridinyl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dimethoxy-2-methyl-3-pyridinyl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 2-[(5,6-dimethoxy-2-methyl-3-pyridinyl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (CID 134291551) is 2-[(5,6-dimethoxy-2-methyl-3-pyridinyl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 2-[(5,6-dimethoxy-2-methyl-3-pyridinyl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 2-[(5,6-dimethoxy-2-methyl-3-pyridinyl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is COc1cc(Nc2nc(=O)c(F)cn2Cc2cc(F)c(F)c(F)c2)c(C)nc1OC.
What is the InChIKey of 2-[(5,6-dimethoxy-2-methyl-3-pyridinyl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The InChIKey is ANUURLHJEDOVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N4O3/c1-9-14(6-15(29-2)18(24-9)30-3)25-19-26-17(28)13(22)8-27(19)7-10-4-11(20)16(23)12(21)5-10/h4-6,8H,7H2,1-3H3,(H,25,26,28).
What are the key properties of 2-[(5,6-dimethoxy-2-methyl-3-pyridinyl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
2-[(5,6-dimethoxy-2-methyl-3-pyridinyl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one has a molecular weight of 424.35 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dimethoxy-2-methyl-3-pyridinyl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 134291551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).