7-tert-butyl-1,3-dimethyl-5-propan-2-ylsulfanyl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione

C15H23N4O2S+ — CID 73270079

IUPAC7-tert-butyl-1,3-dimethyl-5-propan-2-ylsulfanyl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione
SMILESCC(C)SC1=NC(C(C)(C)C)=NC2=[N+](C)C(=O)N(C)C(=O)C12
InChIInChI=1S/C15H23N4O2S/c1-8(2)22-11-9-10(16-13(17-11)15(3,4)5)18(6)14(21)19(7)12(9)20/h8-9H,1-7H3/q+1
InChIKeyCZZZKOINZSJHGX-UHFFFAOYSA-N
MW323.44 g/mol
LogP2.23
Rot. Bonds1

About 7-tert-butyl-1,3-dimethyl-5-propan-2-ylsulfanyl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione

7-tert-butyl-1,3-dimethyl-5-propan-2-ylsulfanyl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione (PubChem CID 73270079) has the molecular formula C15H23N4O2S+ and a molecular weight of 323.44 g/mol. Its IUPAC name is 7-tert-butyl-1,3-dimethyl-5-propan-2-ylsulfanyl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione.

Molecular Properties

Compound Name7-tert-butyl-1,3-dimethyl-5-propan-2-ylsulfanyl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione
PubChem CID73270079
Molecular FormulaC15H23N4O2S+
Molecular Weight323.44 g/mol
Exact Mass323.15
IUPAC Name7-tert-butyl-1,3-dimethyl-5-propan-2-ylsulfanyl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione
SMILESCC(C)SC1=NC(C(C)(C)C)=NC2=[N+](C)C(=O)N(C)C(=O)C12
InChIInChI=1S/C15H23N4O2S/c1-8(2)22-11-9-10(16-13(17-11)15(3,4)5)18(6)14(21)19(7)12(9)20/h8-9H,1-7H3/q+1
InChIKeyCZZZKOINZSJHGX-UHFFFAOYSA-N
XLogP2.23
TPSA65.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.23
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 7-tert-butyl-1,3-dimethyl-5-propan-2-ylsulfanyl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione?
The IUPAC name of 7-tert-butyl-1,3-dimethyl-5-propan-2-ylsulfanyl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione (CID 73270079) is 7-tert-butyl-1,3-dimethyl-5-propan-2-ylsulfanyl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione.
What is the SMILES notation for 7-tert-butyl-1,3-dimethyl-5-propan-2-ylsulfanyl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione?
The canonical SMILES for 7-tert-butyl-1,3-dimethyl-5-propan-2-ylsulfanyl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione is CC(C)SC1=NC(C(C)(C)C)=NC2=[N+](C)C(=O)N(C)C(=O)C12.
What is the InChIKey of 7-tert-butyl-1,3-dimethyl-5-propan-2-ylsulfanyl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione?
The InChIKey is CZZZKOINZSJHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N4O2S/c1-8(2)22-11-9-10(16-13(17-11)15(3,4)5)18(6)14(21)19(7)12(9)20/h8-9H,1-7H3/q+1.
What are the key properties of 7-tert-butyl-1,3-dimethyl-5-propan-2-ylsulfanyl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione?
7-tert-butyl-1,3-dimethyl-5-propan-2-ylsulfanyl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione has a molecular weight of 323.44 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-1,3-dimethyl-5-propan-2-ylsulfanyl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione is sourced from PubChem (CID 73270079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).