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

C18H14F4N4O2 — CID 134291397

IUPAC5-fluoro-2-[(6-methoxy-2-methyl-3-pyridinyl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCOc1ccc(Nc2nc(=O)c(F)cn2Cc2cc(F)c(F)c(F)c2)c(C)n1
InChIInChI=1S/C18H14F4N4O2/c1-9-14(3-4-15(23-9)28-2)24-18-25-17(27)13(21)8-26(18)7-10-5-11(19)16(22)12(20)6-10/h3-6,8H,7H2,1-2H3,(H,24,25,27)
InChIKeyBSGDHSQSCICMBP-UHFFFAOYSA-N
MW394.33 g/mol
LogP3.30
Rot. Bonds5

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

5-fluoro-2-[(6-methoxy-2-methyl-3-pyridinyl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (PubChem CID 134291397) has the molecular formula C18H14F4N4O2 and a molecular weight of 394.33 g/mol. Its IUPAC name is 5-fluoro-2-[(6-methoxy-2-methyl-3-pyridinyl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-fluoro-2-[(6-methoxy-2-methyl-3-pyridinyl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
PubChem CID134291397
Molecular FormulaC18H14F4N4O2
Molecular Weight394.33 g/mol
Exact Mass394.11
IUPAC Name5-fluoro-2-[(6-methoxy-2-methyl-3-pyridinyl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCOc1ccc(Nc2nc(=O)c(F)cn2Cc2cc(F)c(F)c(F)c2)c(C)n1
InChIInChI=1S/C18H14F4N4O2/c1-9-14(3-4-15(23-9)28-2)24-18-25-17(27)13(21)8-26(18)7-10-5-11(19)16(22)12(20)6-10/h3-6,8H,7H2,1-2H3,(H,24,25,27)
InChIKeyBSGDHSQSCICMBP-UHFFFAOYSA-N
XLogP3.30
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.33
LogP ≤ 53.30
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 5-fluoro-2-[(6-methoxy-2-methyl-3-pyridinyl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 5-fluoro-2-[(6-methoxy-2-methyl-3-pyridinyl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (CID 134291397) is 5-fluoro-2-[(6-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-methoxy-2-methyl-3-pyridinyl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 5-fluoro-2-[(6-methoxy-2-methyl-3-pyridinyl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is COc1ccc(Nc2nc(=O)c(F)cn2Cc2cc(F)c(F)c(F)c2)c(C)n1.
What is the InChIKey of 5-fluoro-2-[(6-methoxy-2-methyl-3-pyridinyl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The InChIKey is BSGDHSQSCICMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F4N4O2/c1-9-14(3-4-15(23-9)28-2)24-18-25-17(27)13(21)8-26(18)7-10-5-11(19)16(22)12(20)6-10/h3-6,8H,7H2,1-2H3,(H,24,25,27).
What are the key properties of 5-fluoro-2-[(6-methoxy-2-methyl-3-pyridinyl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
5-fluoro-2-[(6-methoxy-2-methyl-3-pyridinyl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one has a molecular weight of 394.33 g/mol, XLogP of 3.30, 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-methoxy-2-methyl-3-pyridinyl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 134291397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).