1,3-dimethyl-7-(3-nitrophenyl)-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione

C21H22N6O5S — CID 40864824

IUPAC1,3-dimethyl-7-(3-nitrophenyl)-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(SCC(=O)N3CCCCC3)nc(-c3cccc([N+](=O)[O-])c3)nc2n(C)c1=O
InChIInChI=1S/C21H22N6O5S/c1-24-18-16(20(29)25(2)21(24)30)19(33-12-15(28)26-9-4-3-5-10-26)23-17(22-18)13-7-6-8-14(11-13)27(31)32/h6-8,11H,3-5,9-10,12H2,1-2H3
InChIKeyRCDWYIJXZXXJIJ-UHFFFAOYSA-N
MW470.51 g/mol
LogP1.71
Rot. Bonds5

About 1,3-dimethyl-7-(3-nitrophenyl)-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione

1,3-dimethyl-7-(3-nitrophenyl)-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 40864824) has the molecular formula C21H22N6O5S and a molecular weight of 470.51 g/mol. Its IUPAC name is 1,3-dimethyl-7-(3-nitrophenyl)-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-(3-nitrophenyl)-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID40864824
Molecular FormulaC21H22N6O5S
Molecular Weight470.51 g/mol
Exact Mass470.14
IUPAC Name1,3-dimethyl-7-(3-nitrophenyl)-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(SCC(=O)N3CCCCC3)nc(-c3cccc([N+](=O)[O-])c3)nc2n(C)c1=O
InChIInChI=1S/C21H22N6O5S/c1-24-18-16(20(29)25(2)21(24)30)19(33-12-15(28)26-9-4-3-5-10-26)23-17(22-18)13-7-6-8-14(11-13)27(31)32/h6-8,11H,3-5,9-10,12H2,1-2H3
InChIKeyRCDWYIJXZXXJIJ-UHFFFAOYSA-N
XLogP1.71
TPSA133.23 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-(3-nitrophenyl)-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-7-(3-nitrophenyl)-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 40864824) is 1,3-dimethyl-7-(3-nitrophenyl)-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-7-(3-nitrophenyl)-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-7-(3-nitrophenyl)-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione is Cn1c(=O)c2c(SCC(=O)N3CCCCC3)nc(-c3cccc([N+](=O)[O-])c3)nc2n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-7-(3-nitrophenyl)-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is RCDWYIJXZXXJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O5S/c1-24-18-16(20(29)25(2)21(24)30)19(33-12-15(28)26-9-4-3-5-10-26)23-17(22-18)13-7-6-8-14(11-13)27(31)32/h6-8,11H,3-5,9-10,12H2,1-2H3.
What are the key properties of 1,3-dimethyl-7-(3-nitrophenyl)-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
1,3-dimethyl-7-(3-nitrophenyl)-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 470.51 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-(3-nitrophenyl)-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 40864824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).