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

C21H17F4N3O2 — CID 93115602

IUPAC(4S)-6-[(4-fluorophenyl)methyl]-1-methyl-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCN1C(=O)N[C@@H](c2ccc(C(F)(F)F)cc2)C2=C1CN(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C21H17F4N3O2/c1-27-16-11-28(10-12-2-8-15(22)9-3-12)19(29)17(16)18(26-20(27)30)13-4-6-14(7-5-13)21(23,24)25/h2-9,18H,10-11H2,1H3,(H,26,30)/t18-/m0/s1
InChIKeyRSOBMUPBZKXULY-SFHVURJKSA-N
MW419.38 g/mol
LogP3.84
Rot. Bonds3

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

(4S)-6-[(4-fluorophenyl)methyl]-1-methyl-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 93115602) has the molecular formula C21H17F4N3O2 and a molecular weight of 419.38 g/mol. Its IUPAC name is (4S)-6-[(4-fluorophenyl)methyl]-1-methyl-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name(4S)-6-[(4-fluorophenyl)methyl]-1-methyl-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID93115602
Molecular FormulaC21H17F4N3O2
Molecular Weight419.38 g/mol
Exact Mass419.13
IUPAC Name(4S)-6-[(4-fluorophenyl)methyl]-1-methyl-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCN1C(=O)N[C@@H](c2ccc(C(F)(F)F)cc2)C2=C1CN(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C21H17F4N3O2/c1-27-16-11-28(10-12-2-8-15(22)9-3-12)19(29)17(16)18(26-20(27)30)13-4-6-14(7-5-13)21(23,24)25/h2-9,18H,10-11H2,1H3,(H,26,30)/t18-/m0/s1
InChIKeyRSOBMUPBZKXULY-SFHVURJKSA-N
XLogP3.84
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-[(4-fluorophenyl)methyl]-1-methyl-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of (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) is (4S)-6-[(4-fluorophenyl)methyl]-1-methyl-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for (4S)-6-[(4-fluorophenyl)methyl]-1-methyl-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for (4S)-6-[(4-fluorophenyl)methyl]-1-methyl-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is CN1C(=O)N[C@@H](c2ccc(C(F)(F)F)cc2)C2=C1CN(Cc1ccc(F)cc1)C2=O.
What is the InChIKey of (4S)-6-[(4-fluorophenyl)methyl]-1-methyl-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is RSOBMUPBZKXULY-SFHVURJKSA-N. The full InChI is InChI=1S/C21H17F4N3O2/c1-27-16-11-28(10-12-2-8-15(22)9-3-12)19(29)17(16)18(26-20(27)30)13-4-6-14(7-5-13)21(23,24)25/h2-9,18H,10-11H2,1H3,(H,26,30)/t18-/m0/s1.
What are the key properties of (4S)-6-[(4-fluorophenyl)methyl]-1-methyl-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
(4S)-6-[(4-fluorophenyl)methyl]-1-methyl-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 419.38 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-[(4-fluorophenyl)methyl]-1-methyl-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 93115602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).