(4S)-4-(2,4-dimethylphenyl)-1-ethyl-6-(3-morpholin-4-yl-3-oxopropyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C23H30N4O4 — CID 93135011

IUPAC(4S)-4-(2,4-dimethylphenyl)-1-ethyl-6-(3-morpholin-4-yl-3-oxopropyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCCN1C(=O)N[C@@H](c2ccc(C)cc2C)C2=C1CN(CCC(=O)N1CCOCC1)C2=O
InChIInChI=1S/C23H30N4O4/c1-4-27-18-14-26(8-7-19(28)25-9-11-31-12-10-25)22(29)20(18)21(24-23(27)30)17-6-5-15(2)13-16(17)3/h5-6,13,21H,4,7-12,14H2,1-3H3,(H,24,30)/t21-/m0/s1
InChIKeyHWYPLOQSOICGJV-NRFANRHFSA-N
MW426.52 g/mol
LogP1.73
Rot. Bonds5

About (4S)-4-(2,4-dimethylphenyl)-1-ethyl-6-(3-morpholin-4-yl-3-oxopropyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

(4S)-4-(2,4-dimethylphenyl)-1-ethyl-6-(3-morpholin-4-yl-3-oxopropyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 93135011) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is (4S)-4-(2,4-dimethylphenyl)-1-ethyl-6-(3-morpholin-4-yl-3-oxopropyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name(4S)-4-(2,4-dimethylphenyl)-1-ethyl-6-(3-morpholin-4-yl-3-oxopropyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID93135011
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC Name(4S)-4-(2,4-dimethylphenyl)-1-ethyl-6-(3-morpholin-4-yl-3-oxopropyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCCN1C(=O)N[C@@H](c2ccc(C)cc2C)C2=C1CN(CCC(=O)N1CCOCC1)C2=O
InChIInChI=1S/C23H30N4O4/c1-4-27-18-14-26(8-7-19(28)25-9-11-31-12-10-25)22(29)20(18)21(24-23(27)30)17-6-5-15(2)13-16(17)3/h5-6,13,21H,4,7-12,14H2,1-3H3,(H,24,30)/t21-/m0/s1
InChIKeyHWYPLOQSOICGJV-NRFANRHFSA-N
XLogP1.73
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4S)-4-(2,4-dimethylphenyl)-1-ethyl-6-(3-morpholin-4-yl-3-oxopropyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2,4-dimethylphenyl)-1-ethyl-6-(3-morpholin-4-yl-3-oxopropyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of (4S)-4-(2,4-dimethylphenyl)-1-ethyl-6-(3-morpholin-4-yl-3-oxopropyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 93135011) is (4S)-4-(2,4-dimethylphenyl)-1-ethyl-6-(3-morpholin-4-yl-3-oxopropyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for (4S)-4-(2,4-dimethylphenyl)-1-ethyl-6-(3-morpholin-4-yl-3-oxopropyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for (4S)-4-(2,4-dimethylphenyl)-1-ethyl-6-(3-morpholin-4-yl-3-oxopropyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is CCN1C(=O)N[C@@H](c2ccc(C)cc2C)C2=C1CN(CCC(=O)N1CCOCC1)C2=O.
What is the InChIKey of (4S)-4-(2,4-dimethylphenyl)-1-ethyl-6-(3-morpholin-4-yl-3-oxopropyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is HWYPLOQSOICGJV-NRFANRHFSA-N. The full InChI is InChI=1S/C23H30N4O4/c1-4-27-18-14-26(8-7-19(28)25-9-11-31-12-10-25)22(29)20(18)21(24-23(27)30)17-6-5-15(2)13-16(17)3/h5-6,13,21H,4,7-12,14H2,1-3H3,(H,24,30)/t21-/m0/s1.
What are the key properties of (4S)-4-(2,4-dimethylphenyl)-1-ethyl-6-(3-morpholin-4-yl-3-oxopropyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
(4S)-4-(2,4-dimethylphenyl)-1-ethyl-6-(3-morpholin-4-yl-3-oxopropyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 426.52 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2,4-dimethylphenyl)-1-ethyl-6-(3-morpholin-4-yl-3-oxopropyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 93135011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).