(3R)-3-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-1-(4-morpholin-4-ylphenyl)pyrrolidine-2,5-dione

C20H22N4O5S — CID 136863967

IUPAC(3R)-3-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-1-(4-morpholin-4-ylphenyl)pyrrolidine-2,5-dione
SMILESCOCc1cc(=O)[nH]c(S[C@@H]2CC(=O)N(c3ccc(N4CCOCC4)cc3)C2=O)n1
InChIInChI=1S/C20H22N4O5S/c1-28-12-13-10-17(25)22-20(21-13)30-16-11-18(26)24(19(16)27)15-4-2-14(3-5-15)23-6-8-29-9-7-23/h2-5,10,16H,6-9,11-12H2,1H3,(H,21,22,25)/t16-/m1/s1
InChIKeyFINFZXHAQRJYFO-MRXNPFEDSA-N
MW430.49 g/mol
LogP1.18
Rot. Bonds6

About (3R)-3-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-1-(4-morpholin-4-ylphenyl)pyrrolidine-2,5-dione

(3R)-3-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-1-(4-morpholin-4-ylphenyl)pyrrolidine-2,5-dione (PubChem CID 136863967) has the molecular formula C20H22N4O5S and a molecular weight of 430.49 g/mol. Its IUPAC name is (3R)-3-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-1-(4-morpholin-4-ylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-1-(4-morpholin-4-ylphenyl)pyrrolidine-2,5-dione
PubChem CID136863967
Molecular FormulaC20H22N4O5S
Molecular Weight430.49 g/mol
Exact Mass430.13
IUPAC Name(3R)-3-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-1-(4-morpholin-4-ylphenyl)pyrrolidine-2,5-dione
SMILESCOCc1cc(=O)[nH]c(S[C@@H]2CC(=O)N(c3ccc(N4CCOCC4)cc3)C2=O)n1
InChIInChI=1S/C20H22N4O5S/c1-28-12-13-10-17(25)22-20(21-13)30-16-11-18(26)24(19(16)27)15-4-2-14(3-5-15)23-6-8-29-9-7-23/h2-5,10,16H,6-9,11-12H2,1H3,(H,21,22,25)/t16-/m1/s1
InChIKeyFINFZXHAQRJYFO-MRXNPFEDSA-N
XLogP1.18
TPSA104.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3R)-3-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-1-(4-morpholin-4-ylphenyl)pyrrolidine-2,5-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-1-(4-morpholin-4-ylphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-1-(4-morpholin-4-ylphenyl)pyrrolidine-2,5-dione (CID 136863967) is (3R)-3-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-1-(4-morpholin-4-ylphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-1-(4-morpholin-4-ylphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-1-(4-morpholin-4-ylphenyl)pyrrolidine-2,5-dione is COCc1cc(=O)[nH]c(S[C@@H]2CC(=O)N(c3ccc(N4CCOCC4)cc3)C2=O)n1.
What is the InChIKey of (3R)-3-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-1-(4-morpholin-4-ylphenyl)pyrrolidine-2,5-dione?
The InChIKey is FINFZXHAQRJYFO-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H22N4O5S/c1-28-12-13-10-17(25)22-20(21-13)30-16-11-18(26)24(19(16)27)15-4-2-14(3-5-15)23-6-8-29-9-7-23/h2-5,10,16H,6-9,11-12H2,1H3,(H,21,22,25)/t16-/m1/s1.
What are the key properties of (3R)-3-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-1-(4-morpholin-4-ylphenyl)pyrrolidine-2,5-dione?
(3R)-3-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-1-(4-morpholin-4-ylphenyl)pyrrolidine-2,5-dione has a molecular weight of 430.49 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-1-(4-morpholin-4-ylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 136863967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).