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

C22H25N5O3S — CID 24982103

IUPAC1,3-dimethyl-7-(2-methylphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCc1ccccc1-c1nc(SCC(=O)N2CCCCC2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C22H25N5O3S/c1-14-9-5-6-10-15(14)18-23-19-17(21(29)26(3)22(30)25(19)2)20(24-18)31-13-16(28)27-11-7-4-8-12-27/h5-6,9-10H,4,7-8,11-13H2,1-3H3
InChIKeyNUBHGAMOVTZLOW-UHFFFAOYSA-N
MW439.54 g/mol
LogP2.11
Rot. Bonds4

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

1,3-dimethyl-7-(2-methylphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 24982103) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is 1,3-dimethyl-7-(2-methylphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-(2-methylphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID24982103
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Name1,3-dimethyl-7-(2-methylphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCc1ccccc1-c1nc(SCC(=O)N2CCCCC2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C22H25N5O3S/c1-14-9-5-6-10-15(14)18-23-19-17(21(29)26(3)22(30)25(19)2)20(24-18)31-13-16(28)27-11-7-4-8-12-27/h5-6,9-10H,4,7-8,11-13H2,1-3H3
InChIKeyNUBHGAMOVTZLOW-UHFFFAOYSA-N
XLogP2.11
TPSA90.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-(2-methylphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-7-(2-methylphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 24982103) is 1,3-dimethyl-7-(2-methylphenyl)-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-(2-methylphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-7-(2-methylphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione is Cc1ccccc1-c1nc(SCC(=O)N2CCCCC2)c2c(=O)n(C)c(=O)n(C)c2n1.
What is the InChIKey of 1,3-dimethyl-7-(2-methylphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is NUBHGAMOVTZLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-14-9-5-6-10-15(14)18-23-19-17(21(29)26(3)22(30)25(19)2)20(24-18)31-13-16(28)27-11-7-4-8-12-27/h5-6,9-10H,4,7-8,11-13H2,1-3H3.
What are the key properties of 1,3-dimethyl-7-(2-methylphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
1,3-dimethyl-7-(2-methylphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 439.54 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-(2-methylphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 24982103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).