5-anilino-3-methyl-1-(2-methylpropyl)-6-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione

C25H25F3N4O2 — CID 46234592

IUPAC5-anilino-3-methyl-1-(2-methylpropyl)-6-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c(Nc3ccccc3)n(Cc3ccc(C(F)(F)F)cc3)cc21
InChIInChI=1S/C25H25F3N4O2/c1-16(2)13-32-20-15-31(14-17-9-11-18(12-10-17)25(26,27)28)22(29-19-7-5-4-6-8-19)21(20)23(33)30(3)24(32)34/h4-12,15-16,29H,13-14H2,1-3H3
InChIKeyCTCISNRXJXEXGA-UHFFFAOYSA-N
MW470.50 g/mol
LogP4.97
Rot. Bonds6

About 5-anilino-3-methyl-1-(2-methylpropyl)-6-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione

5-anilino-3-methyl-1-(2-methylpropyl)-6-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 46234592) has the molecular formula C25H25F3N4O2 and a molecular weight of 470.50 g/mol. Its IUPAC name is 5-anilino-3-methyl-1-(2-methylpropyl)-6-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-anilino-3-methyl-1-(2-methylpropyl)-6-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione
PubChem CID46234592
Molecular FormulaC25H25F3N4O2
Molecular Weight470.50 g/mol
Exact Mass470.19
IUPAC Name5-anilino-3-methyl-1-(2-methylpropyl)-6-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c(Nc3ccccc3)n(Cc3ccc(C(F)(F)F)cc3)cc21
InChIInChI=1S/C25H25F3N4O2/c1-16(2)13-32-20-15-31(14-17-9-11-18(12-10-17)25(26,27)28)22(29-19-7-5-4-6-8-19)21(20)23(33)30(3)24(32)34/h4-12,15-16,29H,13-14H2,1-3H3
InChIKeyCTCISNRXJXEXGA-UHFFFAOYSA-N
XLogP4.97
TPSA60.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Imanixil
CID 216289
6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide
CID 118341355
2-(2,6-Difluorophenyl)-4-[[5-(4,4-difluoropiperidin-1-yl)pyridin-2-yl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 118341404
6-Benzyl-1,3-dimethyl-5-p-tolyl-1,6-dihydro-pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 1992652
N-(2-((N-methylacetamido)methyl)imidazo[1,2-a]pyridin-6-yl)-4''-(trifluoromethyl)biphenyl-4-carboxamide
CID 45270139
2-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-N-ethylacetamide
CID 118341435
6-(2-aminophenyl)-1,3-dimethyl-5-phenyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
CID 709856
3-methyl-1-(2-methylpropyl)-6-[(1R)-1-phenylethyl]pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 10087709
6-Benzyl-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 10244955
3-Methyl-6-[(4-methylphenyl)methyl]-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 10336456
6-[(2-Fluorophenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 10449249
3-methyl-1-(2-methylpropyl)-6-[(1S)-1-phenylethyl]pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 11723850

Frequently Asked Questions

What is the IUPAC name of 5-anilino-3-methyl-1-(2-methylpropyl)-6-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 5-anilino-3-methyl-1-(2-methylpropyl)-6-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione (CID 46234592) is 5-anilino-3-methyl-1-(2-methylpropyl)-6-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-anilino-3-methyl-1-(2-methylpropyl)-6-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-anilino-3-methyl-1-(2-methylpropyl)-6-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione is CC(C)Cn1c(=O)n(C)c(=O)c2c(Nc3ccccc3)n(Cc3ccc(C(F)(F)F)cc3)cc21.
What is the InChIKey of 5-anilino-3-methyl-1-(2-methylpropyl)-6-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione?
The InChIKey is CTCISNRXJXEXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O2/c1-16(2)13-32-20-15-31(14-17-9-11-18(12-10-17)25(26,27)28)22(29-19-7-5-4-6-8-19)21(20)23(33)30(3)24(32)34/h4-12,15-16,29H,13-14H2,1-3H3.
What are the key properties of 5-anilino-3-methyl-1-(2-methylpropyl)-6-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione?
5-anilino-3-methyl-1-(2-methylpropyl)-6-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 470.50 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-anilino-3-methyl-1-(2-methylpropyl)-6-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 46234592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).