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

C19H14F6N4O2 — CID 134290226

IUPAC2-[[6-(difluoromethoxy)-2,5-dimethyl-3-pyridinyl]amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCc1cc(Nc2nc(=O)c(F)cn2Cc2cc(F)c(F)c(F)c2)c(C)nc1OC(F)F
InChIInChI=1S/C19H14F6N4O2/c1-8-3-14(9(2)26-17(8)31-18(24)25)27-19-28-16(30)13(22)7-29(19)6-10-4-11(20)15(23)12(21)5-10/h3-5,7,18H,6H2,1-2H3,(H,27,28,30)
InChIKeyWAXNDZSHGREGND-UHFFFAOYSA-N
MW444.34 g/mol
LogP4.20
Rot. Bonds6

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

2-[[6-(difluoromethoxy)-2,5-dimethyl-3-pyridinyl]amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (PubChem CID 134290226) has the molecular formula C19H14F6N4O2 and a molecular weight of 444.34 g/mol. Its IUPAC name is 2-[[6-(difluoromethoxy)-2,5-dimethyl-3-pyridinyl]amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[6-(difluoromethoxy)-2,5-dimethyl-3-pyridinyl]amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
PubChem CID134290226
Molecular FormulaC19H14F6N4O2
Molecular Weight444.34 g/mol
Exact Mass444.10
IUPAC Name2-[[6-(difluoromethoxy)-2,5-dimethyl-3-pyridinyl]amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCc1cc(Nc2nc(=O)c(F)cn2Cc2cc(F)c(F)c(F)c2)c(C)nc1OC(F)F
InChIInChI=1S/C19H14F6N4O2/c1-8-3-14(9(2)26-17(8)31-18(24)25)27-19-28-16(30)13(22)7-29(19)6-10-4-11(20)15(23)12(21)5-10/h3-5,7,18H,6H2,1-2H3,(H,27,28,30)
InChIKeyWAXNDZSHGREGND-UHFFFAOYSA-N
XLogP4.20
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.34
LogP ≤ 54.20
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-[[6-(difluoromethoxy)-2,5-dimethyl-3-pyridinyl]amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 2-[[6-(difluoromethoxy)-2,5-dimethyl-3-pyridinyl]amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (CID 134290226) is 2-[[6-(difluoromethoxy)-2,5-dimethyl-3-pyridinyl]amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 2-[[6-(difluoromethoxy)-2,5-dimethyl-3-pyridinyl]amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 2-[[6-(difluoromethoxy)-2,5-dimethyl-3-pyridinyl]amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is Cc1cc(Nc2nc(=O)c(F)cn2Cc2cc(F)c(F)c(F)c2)c(C)nc1OC(F)F.
What is the InChIKey of 2-[[6-(difluoromethoxy)-2,5-dimethyl-3-pyridinyl]amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The InChIKey is WAXNDZSHGREGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F6N4O2/c1-8-3-14(9(2)26-17(8)31-18(24)25)27-19-28-16(30)13(22)7-29(19)6-10-4-11(20)15(23)12(21)5-10/h3-5,7,18H,6H2,1-2H3,(H,27,28,30).
What are the key properties of 2-[[6-(difluoromethoxy)-2,5-dimethyl-3-pyridinyl]amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
2-[[6-(difluoromethoxy)-2,5-dimethyl-3-pyridinyl]amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one has a molecular weight of 444.34 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(difluoromethoxy)-2,5-dimethyl-3-pyridinyl]amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 134290226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).