2-(2,3-dihydro-1H-indol-4-ylamino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one

C19H14F4N4O — CID 134290999

IUPAC2-(2,3-dihydro-1H-indol-4-ylamino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESO=c1nc(Nc2cccc3c2CCN3)n(Cc2cc(F)c(F)c(F)c2)cc1F
InChIInChI=1S/C19H14F4N4O/c20-12-6-10(7-13(21)17(12)23)8-27-9-14(22)18(28)26-19(27)25-16-3-1-2-15-11(16)4-5-24-15/h1-3,6-7,9,24H,4-5,8H2,(H,25,26,28)
InChIKeyTUYVKEHVSWJCKO-UHFFFAOYSA-N
MW390.34 g/mol
LogP3.56
Rot. Bonds4

About 2-(2,3-dihydro-1H-indol-4-ylamino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one

2-(2,3-dihydro-1H-indol-4-ylamino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (PubChem CID 134290999) has the molecular formula C19H14F4N4O and a molecular weight of 390.34 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-indol-4-ylamino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-indol-4-ylamino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
PubChem CID134290999
Molecular FormulaC19H14F4N4O
Molecular Weight390.34 g/mol
Exact Mass390.11
IUPAC Name2-(2,3-dihydro-1H-indol-4-ylamino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESO=c1nc(Nc2cccc3c2CCN3)n(Cc2cc(F)c(F)c(F)c2)cc1F
InChIInChI=1S/C19H14F4N4O/c20-12-6-10(7-13(21)17(12)23)8-27-9-14(22)18(28)26-19(27)25-16-3-1-2-15-11(16)4-5-24-15/h1-3,6-7,9,24H,4-5,8H2,(H,25,26,28)
InChIKeyTUYVKEHVSWJCKO-UHFFFAOYSA-N
XLogP3.56
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.34
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2,3-dihydro-1H-indol-4-ylamino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 2-(2,3-dihydro-1H-indol-4-ylamino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (CID 134290999) is 2-(2,3-dihydro-1H-indol-4-ylamino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 2-(2,3-dihydro-1H-indol-4-ylamino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 2-(2,3-dihydro-1H-indol-4-ylamino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is O=c1nc(Nc2cccc3c2CCN3)n(Cc2cc(F)c(F)c(F)c2)cc1F.
What is the InChIKey of 2-(2,3-dihydro-1H-indol-4-ylamino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The InChIKey is TUYVKEHVSWJCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F4N4O/c20-12-6-10(7-13(21)17(12)23)8-27-9-14(22)18(28)26-19(27)25-16-3-1-2-15-11(16)4-5-24-15/h1-3,6-7,9,24H,4-5,8H2,(H,25,26,28).
What are the key properties of 2-(2,3-dihydro-1H-indol-4-ylamino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
2-(2,3-dihydro-1H-indol-4-ylamino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one has a molecular weight of 390.34 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-indol-4-ylamino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 134290999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).