5-butan-2-ylsulfanyl-7-cyclopropyl-1,3-dimethyl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione

C15H21N4O2S+ — CID 73450466

IUPAC5-butan-2-ylsulfanyl-7-cyclopropyl-1,3-dimethyl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione
SMILESCCC(C)SC1=NC(C2CC2)=NC2=[N+](C)C(=O)N(C)C(=O)C12
InChIInChI=1S/C15H21N4O2S/c1-5-8(2)22-13-10-12(16-11(17-13)9-6-7-9)18(3)15(21)19(4)14(10)20/h8-10H,5-7H2,1-4H3/q+1
InChIKeyWEBLYXGGRBIKNL-UHFFFAOYSA-N
MW321.43 g/mol
LogP1.99
Rot. Bonds3

About 5-butan-2-ylsulfanyl-7-cyclopropyl-1,3-dimethyl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione

5-butan-2-ylsulfanyl-7-cyclopropyl-1,3-dimethyl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione (PubChem CID 73450466) has the molecular formula C15H21N4O2S+ and a molecular weight of 321.43 g/mol. Its IUPAC name is 5-butan-2-ylsulfanyl-7-cyclopropyl-1,3-dimethyl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione.

Molecular Properties

Compound Name5-butan-2-ylsulfanyl-7-cyclopropyl-1,3-dimethyl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione
PubChem CID73450466
Molecular FormulaC15H21N4O2S+
Molecular Weight321.43 g/mol
Exact Mass321.14
IUPAC Name5-butan-2-ylsulfanyl-7-cyclopropyl-1,3-dimethyl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione
SMILESCCC(C)SC1=NC(C2CC2)=NC2=[N+](C)C(=O)N(C)C(=O)C12
InChIInChI=1S/C15H21N4O2S/c1-5-8(2)22-13-10-12(16-11(17-13)9-6-7-9)18(3)15(21)19(4)14(10)20/h8-10H,5-7H2,1-4H3/q+1
InChIKeyWEBLYXGGRBIKNL-UHFFFAOYSA-N
XLogP1.99
TPSA65.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-butan-2-ylsulfanyl-7-cyclopropyl-1,3-dimethyl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione?
The IUPAC name of 5-butan-2-ylsulfanyl-7-cyclopropyl-1,3-dimethyl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione (CID 73450466) is 5-butan-2-ylsulfanyl-7-cyclopropyl-1,3-dimethyl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione.
What is the SMILES notation for 5-butan-2-ylsulfanyl-7-cyclopropyl-1,3-dimethyl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione?
The canonical SMILES for 5-butan-2-ylsulfanyl-7-cyclopropyl-1,3-dimethyl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione is CCC(C)SC1=NC(C2CC2)=NC2=[N+](C)C(=O)N(C)C(=O)C12.
What is the InChIKey of 5-butan-2-ylsulfanyl-7-cyclopropyl-1,3-dimethyl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione?
The InChIKey is WEBLYXGGRBIKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N4O2S/c1-5-8(2)22-13-10-12(16-11(17-13)9-6-7-9)18(3)15(21)19(4)14(10)20/h8-10H,5-7H2,1-4H3/q+1.
What are the key properties of 5-butan-2-ylsulfanyl-7-cyclopropyl-1,3-dimethyl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione?
5-butan-2-ylsulfanyl-7-cyclopropyl-1,3-dimethyl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione has a molecular weight of 321.43 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-ylsulfanyl-7-cyclopropyl-1,3-dimethyl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione is sourced from PubChem (CID 73450466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).