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

C17H18F3N3O2 — CID 7373443

IUPAC(4S)-1-methyl-6-propyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCCCN1CC2=C(C1=O)[C@H](c1ccccc1C(F)(F)F)NC(=O)N2C
InChIInChI=1S/C17H18F3N3O2/c1-3-8-23-9-12-13(15(23)24)14(21-16(25)22(12)2)10-6-4-5-7-11(10)17(18,19)20/h4-7,14H,3,8-9H2,1-2H3,(H,21,25)/t14-/m0/s1
InChIKeyRBDFRYFJJRDJBN-AWEZNQCLSA-N
MW353.34 g/mol
LogP2.91
Rot. Bonds3

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

(4S)-1-methyl-6-propyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 7373443) has the molecular formula C17H18F3N3O2 and a molecular weight of 353.34 g/mol. Its IUPAC name is (4S)-1-methyl-6-propyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name(4S)-1-methyl-6-propyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID7373443
Molecular FormulaC17H18F3N3O2
Molecular Weight353.34 g/mol
Exact Mass353.14
IUPAC Name(4S)-1-methyl-6-propyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCCCN1CC2=C(C1=O)[C@H](c1ccccc1C(F)(F)F)NC(=O)N2C
InChIInChI=1S/C17H18F3N3O2/c1-3-8-23-9-12-13(15(23)24)14(21-16(25)22(12)2)10-6-4-5-7-11(10)17(18,19)20/h4-7,14H,3,8-9H2,1-2H3,(H,21,25)/t14-/m0/s1
InChIKeyRBDFRYFJJRDJBN-AWEZNQCLSA-N
XLogP2.91
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4S)-6-butyl-1-methyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7289262
2-[(4R)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N,N-dipropylacetamide
CID 93004515
(4R)-1-methyl-6-(2-oxo-2-piperidin-1-ylethyl)-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 93004490
N-[(4-fluorophenyl)methyl]-2-[(4S)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide
CID 93004506
1-methyl-6-propyl-4-(2,4,5-trifluorophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 3946285
6-butyl-4-(2-chlorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 24715649
6-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-1-methyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 46168317
(4S)-1-methyl-6-propyl-4-(2,4,5-trimethylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7231417
ethyl 1-[2-[1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetyl]piperidine-3-carboxylate
CID 46075531
N-(1-benzylpiperidin-4-yl)-2-[(4R)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide
CID 98406281
(4S)-1-methyl-4-(4-methylphenyl)-6-propyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7249962
(4S)-1-methyl-4-(4-propan-2-ylphenyl)-6-propyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7215916

Frequently Asked Questions

What is the IUPAC name of (4S)-1-methyl-6-propyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of (4S)-1-methyl-6-propyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 7373443) is (4S)-1-methyl-6-propyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for (4S)-1-methyl-6-propyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for (4S)-1-methyl-6-propyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is CCCN1CC2=C(C1=O)[C@H](c1ccccc1C(F)(F)F)NC(=O)N2C.
What is the InChIKey of (4S)-1-methyl-6-propyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is RBDFRYFJJRDJBN-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18F3N3O2/c1-3-8-23-9-12-13(15(23)24)14(21-16(25)22(12)2)10-6-4-5-7-11(10)17(18,19)20/h4-7,14H,3,8-9H2,1-2H3,(H,21,25)/t14-/m0/s1.
What are the key properties of (4S)-1-methyl-6-propyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
(4S)-1-methyl-6-propyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 353.34 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-methyl-6-propyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 7373443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).