7-cyclobutyl-1,3-dipropyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione

C16H22N4O2S — CID 8852591

IUPAC7-cyclobutyl-1,3-dipropyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCCn1c(=O)c2c(=S)nc(C3CCC3)[nH]c2n(CCC)c1=O
InChIInChI=1S/C16H22N4O2S/c1-3-8-19-13-11(15(21)20(9-4-2)16(19)22)14(23)18-12(17-13)10-6-5-7-10/h10H,3-9H2,1-2H3,(H,17,18,23)
InChIKeyNOZYFBKXTQFQEH-UHFFFAOYSA-N
MW334.45 g/mol
LogP2.70
Rot. Bonds5

About 7-cyclobutyl-1,3-dipropyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione

7-cyclobutyl-1,3-dipropyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 8852591) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is 7-cyclobutyl-1,3-dipropyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-cyclobutyl-1,3-dipropyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID8852591
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Name7-cyclobutyl-1,3-dipropyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCCn1c(=O)c2c(=S)nc(C3CCC3)[nH]c2n(CCC)c1=O
InChIInChI=1S/C16H22N4O2S/c1-3-8-19-13-11(15(21)20(9-4-2)16(19)22)14(23)18-12(17-13)10-6-5-7-10/h10H,3-9H2,1-2H3,(H,17,18,23)
InChIKeyNOZYFBKXTQFQEH-UHFFFAOYSA-N
XLogP2.70
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-cyclobutyl-1,3-dipropyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-cyclobutyl-1,3-dipropyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione (CID 8852591) is 7-cyclobutyl-1,3-dipropyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-cyclobutyl-1,3-dipropyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-cyclobutyl-1,3-dipropyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione is CCCn1c(=O)c2c(=S)nc(C3CCC3)[nH]c2n(CCC)c1=O.
What is the InChIKey of 7-cyclobutyl-1,3-dipropyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is NOZYFBKXTQFQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-3-8-19-13-11(15(21)20(9-4-2)16(19)22)14(23)18-12(17-13)10-6-5-7-10/h10H,3-9H2,1-2H3,(H,17,18,23).
What are the key properties of 7-cyclobutyl-1,3-dipropyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
7-cyclobutyl-1,3-dipropyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 334.45 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclobutyl-1,3-dipropyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 8852591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).