5-fluoro-2-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one

C21H15F4N3O2 — CID 134290224

IUPAC5-fluoro-2-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESO=C1CCCc2c(Nc3nc(=O)c(F)cn3Cc3cc(F)c(F)c(F)c3)cccc21
InChIInChI=1S/C21H15F4N3O2/c22-14-7-11(8-15(23)19(14)25)9-28-10-16(24)20(30)27-21(28)26-17-5-1-4-13-12(17)3-2-6-18(13)29/h1,4-5,7-8,10H,2-3,6,9H2,(H,26,27,30)
InChIKeyGXACXBVJBCONTC-UHFFFAOYSA-N
MW417.36 g/mol
LogP4.11
Rot. Bonds4

About 5-fluoro-2-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one

5-fluoro-2-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (PubChem CID 134290224) has the molecular formula C21H15F4N3O2 and a molecular weight of 417.36 g/mol. Its IUPAC name is 5-fluoro-2-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-fluoro-2-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
PubChem CID134290224
Molecular FormulaC21H15F4N3O2
Molecular Weight417.36 g/mol
Exact Mass417.11
IUPAC Name5-fluoro-2-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESO=C1CCCc2c(Nc3nc(=O)c(F)cn3Cc3cc(F)c(F)c(F)c3)cccc21
InChIInChI=1S/C21H15F4N3O2/c22-14-7-11(8-15(23)19(14)25)9-28-10-16(24)20(30)27-21(28)26-17-5-1-4-13-12(17)3-2-6-18(13)29/h1,4-5,7-8,10H,2-3,6,9H2,(H,26,27,30)
InChIKeyGXACXBVJBCONTC-UHFFFAOYSA-N
XLogP4.11
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.36
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(3-Acetyl-phenyl)-ureido]-2-[4-(4-fluoro-benzyl)-piperidin-1-ylmethyl]-benzamide
CID 11038430
N-(1H-perimidin-2-yl)benzamide
CID 1257244
1-(3-Acetylphenyl)-1-methyl-2-naphthalen-1-ylguanidine
CID 118721787
1-(3,4-difluorophenyl)-3-[3-(4-oxo-3H-quinazolin-7-yl)phenyl]urea
CID 145951459
2-(2,3-Dimethylanilino)-5-fluoro-1-[(4-fluorophenyl)methyl]pyrimidin-4-one
CID 134290243
5-[[1-[(3,4-Difluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-2-methylisoquinolin-1-one
CID 134290873
2-[4-Fluoro-2-methyl-5-(1-methyl-2-oxo-3-pyridinyl)anilino]-5-methyl-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291126
5-chloro-2-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291167
5-Fluoro-2-[2-methyl-5-(1-methyl-2-oxo-3-pyridinyl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291273
5-[[1-[(3,5-Difluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-2-methylisoquinolin-1-one
CID 134291335
5-Methyl-2-[2-methyl-5-(1-methyl-2-oxo-3-pyridinyl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291406
2-(2,3-Dimethylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291453

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 5-fluoro-2-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (CID 134290224) is 5-fluoro-2-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5-fluoro-2-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 5-fluoro-2-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is O=C1CCCc2c(Nc3nc(=O)c(F)cn3Cc3cc(F)c(F)c(F)c3)cccc21.
What is the InChIKey of 5-fluoro-2-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The InChIKey is GXACXBVJBCONTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N3O2/c22-14-7-11(8-15(23)19(14)25)9-28-10-16(24)20(30)27-21(28)26-17-5-1-4-13-12(17)3-2-6-18(13)29/h1,4-5,7-8,10H,2-3,6,9H2,(H,26,27,30).
What are the key properties of 5-fluoro-2-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
5-fluoro-2-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one has a molecular weight of 417.36 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 134290224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).