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

C22H27F3N4O3 — CID 93004515

IUPAC2-[(4R)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N,N-dipropylacetamide
SMILESCCCN(CCC)C(=O)CN1CC2=C(C1=O)[C@@H](c1ccccc1C(F)(F)F)NC(=O)N2C
InChIInChI=1S/C22H27F3N4O3/c1-4-10-28(11-5-2)17(30)13-29-12-16-18(20(29)31)19(26-21(32)27(16)3)14-8-6-7-9-15(14)22(23,24)25/h6-9,19H,4-5,10-13H2,1-3H3,(H,26,32)/t19-/m1/s1
InChIKeyFQBLAFHQYXCPFM-LJQANCHMSA-N
MW452.48 g/mol
LogP3.15
Rot. Bonds7

About 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

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 (PubChem CID 93004515) has the molecular formula C22H27F3N4O3 and a molecular weight of 452.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(4R)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N,N-dipropylacetamide
PubChem CID93004515
Molecular FormulaC22H27F3N4O3
Molecular Weight452.48 g/mol
Exact Mass452.20
IUPAC Name2-[(4R)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N,N-dipropylacetamide
SMILESCCCN(CCC)C(=O)CN1CC2=C(C1=O)[C@@H](c1ccccc1C(F)(F)F)NC(=O)N2C
InChIInChI=1S/C22H27F3N4O3/c1-4-10-28(11-5-2)17(30)13-29-12-16-18(20(29)31)19(26-21(32)27(16)3)14-8-6-7-9-15(14)22(23,24)25/h6-9,19H,4-5,10-13H2,1-3H3,(H,26,32)/t19-/m1/s1
InChIKeyFQBLAFHQYXCPFM-LJQANCHMSA-N
XLogP3.15
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

(4S)-1-methyl-6-propyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7373443
(4S)-6-butyl-1-methyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7289262
(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
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
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
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
2-[(4R)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-methyl-N-propan-2-ylacetamide
CID 93004759
N-benzyl-2-[(4R)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-phenylethyl)acetamide
CID 93004738
N-benzyl-2-[4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-phenylethyl)acetamide
CID 46075676
ethyl 1-[3-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanoyl]piperidine-4-carboxylate
CID 98423917
2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 93135021

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCN(CCC)C(=O)CN1CC2=C(C1=O)[C@@H](c1ccccc1C(F)(F)F)NC(=O)N2C.
What is the InChIKey of 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?
The InChIKey is FQBLAFHQYXCPFM-LJQANCHMSA-N. The full InChI is InChI=1S/C22H27F3N4O3/c1-4-10-28(11-5-2)17(30)13-29-12-16-18(20(29)31)19(26-21(32)27(16)3)14-8-6-7-9-15(14)22(23,24)25/h6-9,19H,4-5,10-13H2,1-3H3,(H,26,32)/t19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 452.48 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 93004515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).