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

C23H23N3O4 — CID 42582959

IUPACethyl 4-[(4S)-1-methyl-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CC3=C(C2=O)[C@H](c2ccc(C)cc2)NC(=O)N3C)cc1
InChIInChI=1S/C23H23N3O4/c1-4-30-22(28)16-9-11-17(12-10-16)26-13-18-19(21(26)27)20(24-23(29)25(18)3)15-7-5-14(2)6-8-15/h5-12,20H,4,13H2,1-3H3,(H,24,29)/t20-/m0/s1
InChIKeyUXXKGDZXEQIAGA-FQEVSTJZSA-N
MW405.45 g/mol
LogP3.17
Rot. Bonds4

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

ethyl 4-[(4S)-1-methyl-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate (PubChem CID 42582959) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is ethyl 4-[(4S)-1-methyl-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4S)-1-methyl-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate
PubChem CID42582959
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Nameethyl 4-[(4S)-1-methyl-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CC3=C(C2=O)[C@H](c2ccc(C)cc2)NC(=O)N3C)cc1
InChIInChI=1S/C23H23N3O4/c1-4-30-22(28)16-9-11-17(12-10-16)26-13-18-19(21(26)27)20(24-23(29)25(18)3)15-7-5-14(2)6-8-15/h5-12,20H,4,13H2,1-3H3,(H,24,29)/t20-/m0/s1
InChIKeyUXXKGDZXEQIAGA-FQEVSTJZSA-N
XLogP3.17
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-4-(4-hydroxyphenyl)-1-methyl-6-(4-methylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 40961227
ethyl 4-[1-methyl-4-(3-nitrophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate
CID 4973031
6-(4-fluorophenyl)-1-methyl-4-(4-methylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 16765127
(4S)-1-methyl-6-(4-methylphenyl)-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 704048
methyl 4-[(4S)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate
CID 26434696
(4S)-6-(4-ethylphenyl)-4-(4-methoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7347474
6-(4-ethoxyphenyl)-1-methyl-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 4971480
(4R)-1-methyl-4,6-diphenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 755556
(4S)-1-methyl-4-(4-methylphenyl)-6-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 26413851
(4S)-1-methyl-4-(4-methylphenyl)-6-propyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7249962
N-ethyl-N-methyl-2-[1-methyl-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide
CID 42818720
(4S)-6-(3,5-dimethylphenyl)-4-(4-methoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 26433492

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4S)-1-methyl-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate?
The IUPAC name of 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) is ethyl 4-[(4S)-1-methyl-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate.
What is the SMILES notation for ethyl 4-[(4S)-1-methyl-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate?
The canonical SMILES for ethyl 4-[(4S)-1-methyl-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate is CCOC(=O)c1ccc(N2CC3=C(C2=O)[C@H](c2ccc(C)cc2)NC(=O)N3C)cc1.
What is the InChIKey of ethyl 4-[(4S)-1-methyl-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate?
The InChIKey is UXXKGDZXEQIAGA-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-4-30-22(28)16-9-11-17(12-10-16)26-13-18-19(21(26)27)20(24-23(29)25(18)3)15-7-5-14(2)6-8-15/h5-12,20H,4,13H2,1-3H3,(H,24,29)/t20-/m0/s1.
What are the key properties of ethyl 4-[(4S)-1-methyl-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate?
ethyl 4-[(4S)-1-methyl-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate has a molecular weight of 405.45 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4S)-1-methyl-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate is sourced from PubChem (CID 42582959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).