2-[[2-methoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione;2-[[2-oxo-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrimidin-6-yl]methyl]isoindole-1,3-dione

C37H22F6N10O6 — CID 159742650

IUPAC2-[[2-methoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione;2-[[2-oxo-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrimidin-6-yl]methyl]isoindole-1,3-dione
SMILESCOc1nc(CN2C(=O)c3ccccc3C2=O)cc(-c2cnc(C(F)(F)F)nc2)n1.O=C1c2ccccc2C(=O)N1Cc1cc(-c2cnc(C(F)(F)F)nc2)nc(=O)[nH]1
InChIInChI=1S/C19H12F3N5O3.C18H10F3N5O3/c1-30-18-25-11(9-27-15(28)12-4-2-3-5-13(12)16(27)29)6-14(26-18)10-7-23-17(24-8-10)19(20,21)22;19-18(20,21)16-22-6-9(7-23-16)13-5-10(24-17(29)25-13)8-26-14(27)11-3-1-2-4-12(11)15(26)28/h2-8H,9H2,1H3;1-7H,8H2,(H,24,25,29)
InChIKeyNCQPXXINDZLGLE-UHFFFAOYSA-N
MW816.64 g/mol
LogP4.80
Rot. Bonds7

About 2-[[2-methoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione;2-[[2-oxo-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrimidin-6-yl]methyl]isoindole-1,3-dione

2-[[2-methoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione;2-[[2-oxo-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrimidin-6-yl]methyl]isoindole-1,3-dione (PubChem CID 159742650) has the molecular formula C37H22F6N10O6 and a molecular weight of 816.64 g/mol. Its IUPAC name is 2-[[2-methoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione;2-[[2-oxo-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrimidin-6-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[2-methoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione;2-[[2-oxo-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrimidin-6-yl]methyl]isoindole-1,3-dione
PubChem CID159742650
Molecular FormulaC37H22F6N10O6
Molecular Weight816.64 g/mol
Exact Mass816.16
IUPAC Name2-[[2-methoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione;2-[[2-oxo-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrimidin-6-yl]methyl]isoindole-1,3-dione
SMILESCOc1nc(CN2C(=O)c3ccccc3C2=O)cc(-c2cnc(C(F)(F)F)nc2)n1.O=C1c2ccccc2C(=O)N1Cc1cc(-c2cnc(C(F)(F)F)nc2)nc(=O)[nH]1
InChIInChI=1S/C19H12F3N5O3.C18H10F3N5O3/c1-30-18-25-11(9-27-15(28)12-4-2-3-5-13(12)16(27)29)6-14(26-18)10-7-23-17(24-8-10)19(20,21)22;19-18(20,21)16-22-6-9(7-23-16)13-5-10(24-17(29)25-13)8-26-14(27)11-3-1-2-4-12(11)15(26)28/h2-8H,9H2,1H3;1-7H,8H2,(H,24,25,29)
InChIKeyNCQPXXINDZLGLE-UHFFFAOYSA-N
XLogP4.80
TPSA207.08 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.64
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[[2-methoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione;2-[[2-oxo-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrimidin-6-yl]methyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione
CID 122456085
2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]isoindole-1,3-dione;ethane
CID 144826339
[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methylcarbamic acid
CID 122455995
4-phenyl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidin-2-one
CID 20626317
[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methanamine;hydrochloride
CID 122514953
2-[[5-fluoro-4-[[5-(trifluoromethyl)-1,2-dihydropyridazin-3-yl]methoxy]-2-pyridinyl]methyl]isoindole-1,3-dione
CID 163894035
4-methoxy-6-[2-(trifluoromethoxy)phenyl]-1H-1,3,5-triazin-2-one
CID 106514778
ethyl 6-[(1,3-dioxoisoindol-2-yl)methyl]-4-(4-methoxyphenyl)pyridine-2-carboxylate
CID 178053172
2-[(5-ethoxy-2-pyridinyl)methyl]isoindole-1,3-dione
CID 71859722
4-methoxy-6-naphthalen-1-yl-1H-1,3,5-triazin-2-one
CID 106513986
4-(4-fluorophenyl)-6-propyl-1H-pyrimidin-2-one
CID 143249998
[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine
CID 118008565

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione;2-[[2-oxo-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrimidin-6-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[2-methoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione;2-[[2-oxo-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrimidin-6-yl]methyl]isoindole-1,3-dione (CID 159742650) is 2-[[2-methoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione;2-[[2-oxo-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrimidin-6-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[2-methoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione;2-[[2-oxo-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrimidin-6-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[2-methoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione;2-[[2-oxo-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrimidin-6-yl]methyl]isoindole-1,3-dione is COc1nc(CN2C(=O)c3ccccc3C2=O)cc(-c2cnc(C(F)(F)F)nc2)n1.O=C1c2ccccc2C(=O)N1Cc1cc(-c2cnc(C(F)(F)F)nc2)nc(=O)[nH]1.
What is the InChIKey of 2-[[2-methoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione;2-[[2-oxo-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrimidin-6-yl]methyl]isoindole-1,3-dione?
The InChIKey is NCQPXXINDZLGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N5O3.C18H10F3N5O3/c1-30-18-25-11(9-27-15(28)12-4-2-3-5-13(12)16(27)29)6-14(26-18)10-7-23-17(24-8-10)19(20,21)22;19-18(20,21)16-22-6-9(7-23-16)13-5-10(24-17(29)25-13)8-26-14(27)11-3-1-2-4-12(11)15(26)28/h2-8H,9H2,1H3;1-7H,8H2,(H,24,25,29).
What are the key properties of 2-[[2-methoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione;2-[[2-oxo-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrimidin-6-yl]methyl]isoindole-1,3-dione?
2-[[2-methoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione;2-[[2-oxo-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrimidin-6-yl]methyl]isoindole-1,3-dione has a molecular weight of 816.64 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione;2-[[2-oxo-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrimidin-6-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 159742650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).