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

C17H16F3N3O2 — CID 7202164

IUPAC(4S)-6-cyclopropyl-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(C1CC1)C2=O
InChIInChI=1S/C17H16F3N3O2/c1-22-12-8-23(11-6-7-11)15(24)13(12)14(21-16(22)25)9-2-4-10(5-3-9)17(18,19)20/h2-5,11,14H,6-8H2,1H3,(H,21,25)/t14-/m0/s1
InChIKeyIJNYAXOJYBXJLX-AWEZNQCLSA-N
MW351.33 g/mol
LogP2.66
Rot. Bonds2

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

(4S)-6-cyclopropyl-1-methyl-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 7202164) has the molecular formula C17H16F3N3O2 and a molecular weight of 351.33 g/mol. Its IUPAC name is (4S)-6-cyclopropyl-1-methyl-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name(4S)-6-cyclopropyl-1-methyl-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID7202164
Molecular FormulaC17H16F3N3O2
Molecular Weight351.33 g/mol
Exact Mass351.12
IUPAC Name(4S)-6-cyclopropyl-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(C1CC1)C2=O
InChIInChI=1S/C17H16F3N3O2/c1-22-12-8-23(11-6-7-11)15(24)13(12)14(21-16(22)25)9-2-4-10(5-3-9)17(18,19)20/h2-5,11,14H,6-8H2,1H3,(H,21,25)/t14-/m0/s1
InChIKeyIJNYAXOJYBXJLX-AWEZNQCLSA-N
XLogP2.66
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-cyclopropyl-1-methyl-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of (4S)-6-cyclopropyl-1-methyl-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 7202164) is (4S)-6-cyclopropyl-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-cyclopropyl-1-methyl-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for (4S)-6-cyclopropyl-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(C1CC1)C2=O.
What is the InChIKey of (4S)-6-cyclopropyl-1-methyl-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is IJNYAXOJYBXJLX-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H16F3N3O2/c1-22-12-8-23(11-6-7-11)15(24)13(12)14(21-16(22)25)9-2-4-10(5-3-9)17(18,19)20/h2-5,11,14H,6-8H2,1H3,(H,21,25)/t14-/m0/s1.
What are the key properties of (4S)-6-cyclopropyl-1-methyl-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
(4S)-6-cyclopropyl-1-methyl-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 351.33 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-cyclopropyl-1-methyl-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 7202164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).