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

C19H12F4N4O — CID 134291490

IUPAC5-fluoro-2-(1H-indol-4-ylamino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESO=c1nc(Nc2cccc3[nH]ccc23)n(Cc2cc(F)c(F)c(F)c2)cc1F
InChIInChI=1S/C19H12F4N4O/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/h1-7,9,24H,8H2,(H,25,26,28)
InChIKeyKLXSKSLDVXIXIK-UHFFFAOYSA-N
MW388.32 g/mol
LogP4.07
Rot. Bonds4

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

5-fluoro-2-(1H-indol-4-ylamino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (PubChem CID 134291490) has the molecular formula C19H12F4N4O and a molecular weight of 388.32 g/mol. Its IUPAC name is 5-fluoro-2-(1H-indol-4-ylamino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-fluoro-2-(1H-indol-4-ylamino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
PubChem CID134291490
Molecular FormulaC19H12F4N4O
Molecular Weight388.32 g/mol
Exact Mass388.09
IUPAC Name5-fluoro-2-(1H-indol-4-ylamino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESO=c1nc(Nc2cccc3[nH]ccc23)n(Cc2cc(F)c(F)c(F)c2)cc1F
InChIInChI=1S/C19H12F4N4O/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/h1-7,9,24H,8H2,(H,25,26,28)
InChIKeyKLXSKSLDVXIXIK-UHFFFAOYSA-N
XLogP4.07
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.32
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1H-indol-4-ylamino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 5-fluoro-2-(1H-indol-4-ylamino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (CID 134291490) is 5-fluoro-2-(1H-indol-4-ylamino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5-fluoro-2-(1H-indol-4-ylamino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 5-fluoro-2-(1H-indol-4-ylamino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is O=c1nc(Nc2cccc3[nH]ccc23)n(Cc2cc(F)c(F)c(F)c2)cc1F.
What is the InChIKey of 5-fluoro-2-(1H-indol-4-ylamino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The InChIKey is KLXSKSLDVXIXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F4N4O/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/h1-7,9,24H,8H2,(H,25,26,28).
What are the key properties of 5-fluoro-2-(1H-indol-4-ylamino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
5-fluoro-2-(1H-indol-4-ylamino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one has a molecular weight of 388.32 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(1H-indol-4-ylamino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 134291490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).