1,7-dicyclopropyl-5-(naphthalen-1-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione

C23H20N4O2S — CID 31204670

IUPAC1,7-dicyclopropyl-5-(naphthalen-1-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(C2CC2)c2nc(C3CC3)nc(SCc3cccc4ccccc34)c12
InChIInChI=1S/C23H20N4O2S/c28-21-18-20(27(16-10-11-16)23(29)26-21)24-19(14-8-9-14)25-22(18)30-12-15-6-3-5-13-4-1-2-7-17(13)15/h1-7,14,16H,8-12H2,(H,26,28,29)
InChIKeySSZCZDIXTDTZPH-UHFFFAOYSA-N
MW416.51 g/mol
LogP4.14
Rot. Bonds5

About 1,7-dicyclopropyl-5-(naphthalen-1-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione

1,7-dicyclopropyl-5-(naphthalen-1-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 31204670) has the molecular formula C23H20N4O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is 1,7-dicyclopropyl-5-(naphthalen-1-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,7-dicyclopropyl-5-(naphthalen-1-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID31204670
Molecular FormulaC23H20N4O2S
Molecular Weight416.51 g/mol
Exact Mass416.13
IUPAC Name1,7-dicyclopropyl-5-(naphthalen-1-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(C2CC2)c2nc(C3CC3)nc(SCc3cccc4ccccc34)c12
InChIInChI=1S/C23H20N4O2S/c28-21-18-20(27(16-10-11-16)23(29)26-21)24-19(14-8-9-14)25-22(18)30-12-15-6-3-5-13-4-1-2-7-17(13)15/h1-7,14,16H,8-12H2,(H,26,28,29)
InChIKeySSZCZDIXTDTZPH-UHFFFAOYSA-N
XLogP4.14
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,7-dicyclopropyl-5-(naphthalen-1-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 1,7-dicyclopropyl-5-(naphthalen-1-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione (CID 31204670) is 1,7-dicyclopropyl-5-(naphthalen-1-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1,7-dicyclopropyl-5-(naphthalen-1-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 1,7-dicyclopropyl-5-(naphthalen-1-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione is O=c1[nH]c(=O)n(C2CC2)c2nc(C3CC3)nc(SCc3cccc4ccccc34)c12.
What is the InChIKey of 1,7-dicyclopropyl-5-(naphthalen-1-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is SSZCZDIXTDTZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2S/c28-21-18-20(27(16-10-11-16)23(29)26-21)24-19(14-8-9-14)25-22(18)30-12-15-6-3-5-13-4-1-2-7-17(13)15/h1-7,14,16H,8-12H2,(H,26,28,29).
What are the key properties of 1,7-dicyclopropyl-5-(naphthalen-1-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
1,7-dicyclopropyl-5-(naphthalen-1-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 416.51 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dicyclopropyl-5-(naphthalen-1-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 31204670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).