3-tert-butyl-1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one

C12H18N4OS — CID 22125063

IUPAC3-tert-butyl-1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCSc1ncc2c(n1)N(C)C(=O)N(C(C)(C)C)C2
InChIInChI=1S/C12H18N4OS/c1-12(2,3)16-7-8-6-13-10(18-5)14-9(8)15(4)11(16)17/h6H,7H2,1-5H3
InChIKeyFJJBZUQUPYNFHV-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.37
Rot. Bonds1

About 3-tert-butyl-1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one

3-tert-butyl-1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 22125063) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is 3-tert-butyl-1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-tert-butyl-1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID22125063
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC Name3-tert-butyl-1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCSc1ncc2c(n1)N(C)C(=O)N(C(C)(C)C)C2
InChIInChI=1S/C12H18N4OS/c1-12(2,3)16-7-8-6-13-10(18-5)14-9(8)15(4)11(16)17/h6H,7H2,1-5H3
InChIKeyFJJBZUQUPYNFHV-UHFFFAOYSA-N
XLogP2.37
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 3-tert-butyl-1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 22125063) is 3-tert-butyl-1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 3-tert-butyl-1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 3-tert-butyl-1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one is CSc1ncc2c(n1)N(C)C(=O)N(C(C)(C)C)C2.
What is the InChIKey of 3-tert-butyl-1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is FJJBZUQUPYNFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4OS/c1-12(2,3)16-7-8-6-13-10(18-5)14-9(8)15(4)11(16)17/h6H,7H2,1-5H3.
What are the key properties of 3-tert-butyl-1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
3-tert-butyl-1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 266.37 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 22125063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).