5-methoxy-2-[(4-methyl-1H-indol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one

C21H17F3N4O2 — CID 134291339

IUPAC5-methoxy-2-[(4-methyl-1H-indol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCOc1cn(Cc2cc(F)c(F)c(F)c2)c(Nc2ccc3[nH]ccc3c2C)nc1=O
InChIInChI=1S/C21H17F3N4O2/c1-11-13-5-6-25-17(13)4-3-16(11)26-21-27-20(29)18(30-2)10-28(21)9-12-7-14(22)19(24)15(23)8-12/h3-8,10,25H,9H2,1-2H3,(H,26,27,29)
InChIKeyVYOBEKITDKRNJO-UHFFFAOYSA-N
MW414.39 g/mol
LogP4.25
Rot. Bonds5

About 5-methoxy-2-[(4-methyl-1H-indol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one

5-methoxy-2-[(4-methyl-1H-indol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (PubChem CID 134291339) has the molecular formula C21H17F3N4O2 and a molecular weight of 414.39 g/mol. Its IUPAC name is 5-methoxy-2-[(4-methyl-1H-indol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-methoxy-2-[(4-methyl-1H-indol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
PubChem CID134291339
Molecular FormulaC21H17F3N4O2
Molecular Weight414.39 g/mol
Exact Mass414.13
IUPAC Name5-methoxy-2-[(4-methyl-1H-indol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCOc1cn(Cc2cc(F)c(F)c(F)c2)c(Nc2ccc3[nH]ccc3c2C)nc1=O
InChIInChI=1S/C21H17F3N4O2/c1-11-13-5-6-25-17(13)4-3-16(11)26-21-27-20(29)18(30-2)10-28(21)9-12-7-14(22)19(24)15(23)8-12/h3-8,10,25H,9H2,1-2H3,(H,26,27,29)
InChIKeyVYOBEKITDKRNJO-UHFFFAOYSA-N
XLogP4.25
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 54.25
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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Related Compounds

1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(6-methyl-1H-indol-4-yl)amino]pyrimidin-4-one
CID 134290344
1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-[(2-methyl-1H-indol-4-yl)amino]pyrimidin-4-one
CID 134290547
1-[(3,5-Difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrol-1-ylanilino)pyrimidin-4-one
CID 134290670
1-[(3,4-Difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrol-1-ylanilino)pyrimidin-4-one
CID 134290677
1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[(6-methyl-1H-indol-4-yl)amino]pyrimidin-4-one
CID 134290699
1-[(3-chloro-4-fluorophenyl)methyl]-2-[(6-chloro-1H-indol-4-yl)amino]-5-methoxypyrimidin-4-one
CID 134290718
5-chloro-1-[(3,5-difluorophenyl)methyl]-2-[(6-methyl-1H-indol-4-yl)amino]pyrimidin-4-one
CID 134290723
1-[(3,4-Difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyridin-3-ylanilino)pyrimidin-4-one
CID 134290734
1-[(3-chloro-5-fluorophenyl)methyl]-2-[(6-chloro-1H-indol-4-yl)amino]-5-methoxypyrimidin-4-one
CID 134290831
3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(6-methyl-1H-indol-4-yl)amino]pyrimidin-4-one
CID 134290894
1-[(3,4-difluorophenyl)methyl]-2-[(2,6-dimethyl-1H-indol-5-yl)amino]-5-fluoropyrimidin-4-one
CID 134290905
1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-(1H-indol-4-ylamino)pyrimidin-4-one
CID 134290933

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[(4-methyl-1H-indol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 5-methoxy-2-[(4-methyl-1H-indol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (CID 134291339) is 5-methoxy-2-[(4-methyl-1H-indol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5-methoxy-2-[(4-methyl-1H-indol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 5-methoxy-2-[(4-methyl-1H-indol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is COc1cn(Cc2cc(F)c(F)c(F)c2)c(Nc2ccc3[nH]ccc3c2C)nc1=O.
What is the InChIKey of 5-methoxy-2-[(4-methyl-1H-indol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The InChIKey is VYOBEKITDKRNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O2/c1-11-13-5-6-25-17(13)4-3-16(11)26-21-27-20(29)18(30-2)10-28(21)9-12-7-14(22)19(24)15(23)8-12/h3-8,10,25H,9H2,1-2H3,(H,26,27,29).
What are the key properties of 5-methoxy-2-[(4-methyl-1H-indol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
5-methoxy-2-[(4-methyl-1H-indol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one has a molecular weight of 414.39 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[(4-methyl-1H-indol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 134291339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).