methyl 4-[(4S)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate

C21H19N3O4 — CID 26434696

IUPACmethyl 4-[(4S)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate
SMILESCOC(=O)c1ccc(N2CC3=C(C2=O)[C@H](c2ccccc2)NC(=O)N3C)cc1
InChIInChI=1S/C21H19N3O4/c1-23-16-12-24(15-10-8-14(9-11-15)20(26)28-2)19(25)17(16)18(22-21(23)27)13-6-4-3-5-7-13/h3-11,18H,12H2,1-2H3,(H,22,27)/t18-/m0/s1
InChIKeyFILPRTBYNNGWGB-SFHVURJKSA-N
MW377.40 g/mol
LogP2.47
Rot. Bonds3

About methyl 4-[(4S)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate

methyl 4-[(4S)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate (PubChem CID 26434696) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is methyl 4-[(4S)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4S)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate
PubChem CID26434696
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Namemethyl 4-[(4S)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate
SMILESCOC(=O)c1ccc(N2CC3=C(C2=O)[C@H](c2ccccc2)NC(=O)N3C)cc1
InChIInChI=1S/C21H19N3O4/c1-23-16-12-24(15-10-8-14(9-11-15)20(26)28-2)19(25)17(16)18(22-21(23)27)13-6-4-3-5-7-13/h3-11,18H,12H2,1-2H3,(H,22,27)/t18-/m0/s1
InChIKeyFILPRTBYNNGWGB-SFHVURJKSA-N
XLogP2.47
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(4S)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate with MolForge

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Related Compounds

(4R)-1-methyl-4,6-diphenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 755556
(4S)-1-methyl-6-(4-methylphenyl)-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 704048
1-methyl-6-(4-methylphenyl)-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 620757
ethyl 4-[(4S)-1-methyl-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate
CID 42582959
6-(4-ethoxyphenyl)-1-methyl-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 4971480
3-[(4S)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate
CID 7335224
1-methyl-4-(4-methylphenyl)-6-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 16765132
(4S)-6-(3-hydroxyphenyl)-1-methyl-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 701708
ethyl 4-[1-methyl-4-(3-nitrophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate
CID 4973031
(4S)-4-(4-hydroxy-3-methoxyphenyl)-1-methyl-6-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7347459
(4S)-6-(4-ethylphenyl)-4-(4-methoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7347474
(4S)-4-(4-hydroxyphenyl)-1-methyl-6-(4-methylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 40961227

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4S)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate?
The IUPAC name of methyl 4-[(4S)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate (CID 26434696) is methyl 4-[(4S)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate.
What is the SMILES notation for methyl 4-[(4S)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate?
The canonical SMILES for methyl 4-[(4S)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate is COC(=O)c1ccc(N2CC3=C(C2=O)[C@H](c2ccccc2)NC(=O)N3C)cc1.
What is the InChIKey of methyl 4-[(4S)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate?
The InChIKey is FILPRTBYNNGWGB-SFHVURJKSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-23-16-12-24(15-10-8-14(9-11-15)20(26)28-2)19(25)17(16)18(22-21(23)27)13-6-4-3-5-7-13/h3-11,18H,12H2,1-2H3,(H,22,27)/t18-/m0/s1.
What are the key properties of methyl 4-[(4S)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate?
methyl 4-[(4S)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate has a molecular weight of 377.40 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4S)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate is sourced from PubChem (CID 26434696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).