5-[2-(2,5-dioxopyrrolidin-1-yl)ethylsulfanyl]-3-methyl-7-(2-methylpropyl)-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione

C20H27N5O4S — CID 30833342

IUPAC5-[2-(2,5-dioxopyrrolidin-1-yl)ethylsulfanyl]-3-methyl-7-(2-methylpropyl)-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCCn1c(=O)n(C)c(=O)c2c(SCCN3C(=O)CCC3=O)nc(CC(C)C)nc21
InChIInChI=1S/C20H27N5O4S/c1-5-8-25-17-16(19(28)23(4)20(25)29)18(22-13(21-17)11-12(2)3)30-10-9-24-14(26)6-7-15(24)27/h12H,5-11H2,1-4H3
InChIKeyDMJWMDXWUGXQDU-UHFFFAOYSA-N
MW433.53 g/mol
LogP1.34
Rot. Bonds8

About 5-[2-(2,5-dioxopyrrolidin-1-yl)ethylsulfanyl]-3-methyl-7-(2-methylpropyl)-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione

5-[2-(2,5-dioxopyrrolidin-1-yl)ethylsulfanyl]-3-methyl-7-(2-methylpropyl)-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 30833342) has the molecular formula C20H27N5O4S and a molecular weight of 433.53 g/mol. Its IUPAC name is 5-[2-(2,5-dioxopyrrolidin-1-yl)ethylsulfanyl]-3-methyl-7-(2-methylpropyl)-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[2-(2,5-dioxopyrrolidin-1-yl)ethylsulfanyl]-3-methyl-7-(2-methylpropyl)-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID30833342
Molecular FormulaC20H27N5O4S
Molecular Weight433.53 g/mol
Exact Mass433.18
IUPAC Name5-[2-(2,5-dioxopyrrolidin-1-yl)ethylsulfanyl]-3-methyl-7-(2-methylpropyl)-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCCn1c(=O)n(C)c(=O)c2c(SCCN3C(=O)CCC3=O)nc(CC(C)C)nc21
InChIInChI=1S/C20H27N5O4S/c1-5-8-25-17-16(19(28)23(4)20(25)29)18(22-13(21-17)11-12(2)3)30-10-9-24-14(26)6-7-15(24)27/h12H,5-11H2,1-4H3
InChIKeyDMJWMDXWUGXQDU-UHFFFAOYSA-N
XLogP1.34
TPSA107.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,5-dioxopyrrolidin-1-yl)ethylsulfanyl]-3-methyl-7-(2-methylpropyl)-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 5-[2-(2,5-dioxopyrrolidin-1-yl)ethylsulfanyl]-3-methyl-7-(2-methylpropyl)-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 30833342) is 5-[2-(2,5-dioxopyrrolidin-1-yl)ethylsulfanyl]-3-methyl-7-(2-methylpropyl)-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[2-(2,5-dioxopyrrolidin-1-yl)ethylsulfanyl]-3-methyl-7-(2-methylpropyl)-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-[2-(2,5-dioxopyrrolidin-1-yl)ethylsulfanyl]-3-methyl-7-(2-methylpropyl)-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione is CCCn1c(=O)n(C)c(=O)c2c(SCCN3C(=O)CCC3=O)nc(CC(C)C)nc21.
What is the InChIKey of 5-[2-(2,5-dioxopyrrolidin-1-yl)ethylsulfanyl]-3-methyl-7-(2-methylpropyl)-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is DMJWMDXWUGXQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4S/c1-5-8-25-17-16(19(28)23(4)20(25)29)18(22-13(21-17)11-12(2)3)30-10-9-24-14(26)6-7-15(24)27/h12H,5-11H2,1-4H3.
What are the key properties of 5-[2-(2,5-dioxopyrrolidin-1-yl)ethylsulfanyl]-3-methyl-7-(2-methylpropyl)-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione?
5-[2-(2,5-dioxopyrrolidin-1-yl)ethylsulfanyl]-3-methyl-7-(2-methylpropyl)-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 433.53 g/mol, XLogP of 1.34, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,5-dioxopyrrolidin-1-yl)ethylsulfanyl]-3-methyl-7-(2-methylpropyl)-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 30833342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).