1-methyl-6-(2-piperidin-1-ylethyl)-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C21H25F3N4O2 — CID 4682813

IUPAC1-methyl-6-(2-piperidin-1-ylethyl)-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCN1C(=O)NC(c2ccc(C(F)(F)F)cc2)C2=C1CN(CCN1CCCCC1)C2=O
InChIInChI=1S/C21H25F3N4O2/c1-26-16-13-28(12-11-27-9-3-2-4-10-27)19(29)17(16)18(25-20(26)30)14-5-7-15(8-6-14)21(22,23)24/h5-8,18H,2-4,9-13H2,1H3,(H,25,30)
InChIKeyFFWMUEYOPBFJNQ-UHFFFAOYSA-N
MW422.45 g/mol
LogP2.98
Rot. Bonds4

About 1-methyl-6-(2-piperidin-1-ylethyl)-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

1-methyl-6-(2-piperidin-1-ylethyl)-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 4682813) has the molecular formula C21H25F3N4O2 and a molecular weight of 422.45 g/mol. Its IUPAC name is 1-methyl-6-(2-piperidin-1-ylethyl)-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name1-methyl-6-(2-piperidin-1-ylethyl)-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID4682813
Molecular FormulaC21H25F3N4O2
Molecular Weight422.45 g/mol
Exact Mass422.19
IUPAC Name1-methyl-6-(2-piperidin-1-ylethyl)-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCN1C(=O)NC(c2ccc(C(F)(F)F)cc2)C2=C1CN(CCN1CCCCC1)C2=O
InChIInChI=1S/C21H25F3N4O2/c1-26-16-13-28(12-11-27-9-3-2-4-10-27)19(29)17(16)18(25-20(26)30)14-5-7-15(8-6-14)21(22,23)24/h5-8,18H,2-4,9-13H2,1H3,(H,25,30)
InChIKeyFFWMUEYOPBFJNQ-UHFFFAOYSA-N
XLogP2.98
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-methyl-6-(2-piperidin-1-ylethyl)-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione with MolForge

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Related Compounds

(4S)-4-(3,4-dichlorophenyl)-1-methyl-6-(2-piperidin-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7417024
(4S)-6-[(4-fluorophenyl)methyl]-1-methyl-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 93115602
(4R)-1-methyl-6-(pyridin-2-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7202192
(4R)-6-cyclopropyl-1-methyl-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7202165
(4S)-6-cyclopropyl-1-methyl-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7202164
(4R)-1-methyl-6-(2-pyrrolidin-1-ylethyl)-4-(2,4,5-trifluorophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7249483
1-methyl-6-(2-morpholin-4-ylethyl)-4-(4-propan-2-ylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 4524642
1-methyl-4-(3-phenylmethoxyphenyl)-6-(2-piperidin-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42789230
4-(2,5-dimethoxyphenyl)-1-methyl-6-(2-piperidin-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42789217
(4S)-1-methyl-4-(4-methylphenyl)-6-propyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7249962
1-methyl-4-phenyl-6-[[3-(trifluoromethyl)phenyl]methyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42796629
(4S)-1-methyl-6-(3-methylbutyl)-4-(4-methylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7508314

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-(2-piperidin-1-ylethyl)-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of 1-methyl-6-(2-piperidin-1-ylethyl)-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 4682813) is 1-methyl-6-(2-piperidin-1-ylethyl)-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for 1-methyl-6-(2-piperidin-1-ylethyl)-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for 1-methyl-6-(2-piperidin-1-ylethyl)-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is CN1C(=O)NC(c2ccc(C(F)(F)F)cc2)C2=C1CN(CCN1CCCCC1)C2=O.
What is the InChIKey of 1-methyl-6-(2-piperidin-1-ylethyl)-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is FFWMUEYOPBFJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O2/c1-26-16-13-28(12-11-27-9-3-2-4-10-27)19(29)17(16)18(25-20(26)30)14-5-7-15(8-6-14)21(22,23)24/h5-8,18H,2-4,9-13H2,1H3,(H,25,30).
What are the key properties of 1-methyl-6-(2-piperidin-1-ylethyl)-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
1-methyl-6-(2-piperidin-1-ylethyl)-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 422.45 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-(2-piperidin-1-ylethyl)-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 4682813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).