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

C18H13F5N4O2 — CID 134291159

IUPAC5-fluoro-2-[(6-fluoro-5-methoxy-2-methyl-3-pyridinyl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCOc1cc(Nc2nc(=O)c(F)cn2Cc2cc(F)c(F)c(F)c2)c(C)nc1F
InChIInChI=1S/C18H13F5N4O2/c1-8-13(5-14(29-2)16(23)24-8)25-18-26-17(28)12(21)7-27(18)6-9-3-10(19)15(22)11(20)4-9/h3-5,7H,6H2,1-2H3,(H,25,26,28)
InChIKeySIZRNYDVBFWLKS-UHFFFAOYSA-N
MW412.32 g/mol
LogP3.44
Rot. Bonds5

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

5-fluoro-2-[(6-fluoro-5-methoxy-2-methyl-3-pyridinyl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (PubChem CID 134291159) has the molecular formula C18H13F5N4O2 and a molecular weight of 412.32 g/mol. Its IUPAC name is 5-fluoro-2-[(6-fluoro-5-methoxy-2-methyl-3-pyridinyl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-fluoro-2-[(6-fluoro-5-methoxy-2-methyl-3-pyridinyl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
PubChem CID134291159
Molecular FormulaC18H13F5N4O2
Molecular Weight412.32 g/mol
Exact Mass412.10
IUPAC Name5-fluoro-2-[(6-fluoro-5-methoxy-2-methyl-3-pyridinyl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCOc1cc(Nc2nc(=O)c(F)cn2Cc2cc(F)c(F)c(F)c2)c(C)nc1F
InChIInChI=1S/C18H13F5N4O2/c1-8-13(5-14(29-2)16(23)24-8)25-18-26-17(28)12(21)7-27(18)6-9-3-10(19)15(22)11(20)4-9/h3-5,7H,6H2,1-2H3,(H,25,26,28)
InChIKeySIZRNYDVBFWLKS-UHFFFAOYSA-N
XLogP3.44
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.32
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[(6-fluoro-5-methoxy-2-methyl-3-pyridinyl)amino]pyrimidin-4-one
CID 134290902
5-fluoro-2-[(6-methoxy-2,5-dimethyl-3-pyridinyl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291707
2-(4-chloro-5-methoxy-2-methylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291008
5-fluoro-2-(5-methoxy-2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291510
5-methoxy-2-(2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291142
1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[(6-methoxy-2,5-dimethyl-3-pyridinyl)amino]pyrimidin-4-one
CID 134290932
5-fluoro-2-(methylamino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 145173824
5-fluoro-2-(4-fluoro-5-methoxy-2-methylanilino)-1-[(3-fluoro-5-methylphenyl)methyl]pyrimidin-4-one
CID 134464286
2-[(2,5-dimethyl-6-oxo-1H-pyridin-3-yl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291709
1-[(3,5-difluoro-4-methylphenyl)methyl]-5-fluoro-2-(4-methoxy-2-methylanilino)pyrimidin-4-one
CID 160805428
1-[(3,5-difluoro-4-methylphenyl)methyl]-5-fluoro-2-(5-methoxy-2-methylanilino)pyrimidin-4-one
CID 134464281
5-fluoro-2-[2-methyl-4-(trifluoromethoxy)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291016

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(6-fluoro-5-methoxy-2-methyl-3-pyridinyl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 5-fluoro-2-[(6-fluoro-5-methoxy-2-methyl-3-pyridinyl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (CID 134291159) is 5-fluoro-2-[(6-fluoro-5-methoxy-2-methyl-3-pyridinyl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5-fluoro-2-[(6-fluoro-5-methoxy-2-methyl-3-pyridinyl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 5-fluoro-2-[(6-fluoro-5-methoxy-2-methyl-3-pyridinyl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is COc1cc(Nc2nc(=O)c(F)cn2Cc2cc(F)c(F)c(F)c2)c(C)nc1F.
What is the InChIKey of 5-fluoro-2-[(6-fluoro-5-methoxy-2-methyl-3-pyridinyl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The InChIKey is SIZRNYDVBFWLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F5N4O2/c1-8-13(5-14(29-2)16(23)24-8)25-18-26-17(28)12(21)7-27(18)6-9-3-10(19)15(22)11(20)4-9/h3-5,7H,6H2,1-2H3,(H,25,26,28).
What are the key properties of 5-fluoro-2-[(6-fluoro-5-methoxy-2-methyl-3-pyridinyl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
5-fluoro-2-[(6-fluoro-5-methoxy-2-methyl-3-pyridinyl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one has a molecular weight of 412.32 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(6-fluoro-5-methoxy-2-methyl-3-pyridinyl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 134291159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).