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

C12H18N4O3S — CID 22125093

IUPAC3-tert-butyl-1-methyl-7-methylsulfonyl-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCN1C(=O)N(C(C)(C)C)Cc2cnc(S(C)(=O)=O)nc21
InChIInChI=1S/C12H18N4O3S/c1-12(2,3)16-7-8-6-13-10(20(5,18)19)14-9(8)15(4)11(16)17/h6H,7H2,1-5H3
InChIKeyMVEAYMRHONUIFB-UHFFFAOYSA-N
MW298.37 g/mol
LogP1.05
Rot. Bonds1

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

3-tert-butyl-1-methyl-7-methylsulfonyl-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 22125093) has the molecular formula C12H18N4O3S and a molecular weight of 298.37 g/mol. Its IUPAC name is 3-tert-butyl-1-methyl-7-methylsulfonyl-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-tert-butyl-1-methyl-7-methylsulfonyl-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID22125093
Molecular FormulaC12H18N4O3S
Molecular Weight298.37 g/mol
Exact Mass298.11
IUPAC Name3-tert-butyl-1-methyl-7-methylsulfonyl-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCN1C(=O)N(C(C)(C)C)Cc2cnc(S(C)(=O)=O)nc21
InChIInChI=1S/C12H18N4O3S/c1-12(2,3)16-7-8-6-13-10(20(5,18)19)14-9(8)15(4)11(16)17/h6H,7H2,1-5H3
InChIKeyMVEAYMRHONUIFB-UHFFFAOYSA-N
XLogP1.05
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-methyl-7-methylsulfonyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 3-tert-butyl-1-methyl-7-methylsulfonyl-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 22125093) is 3-tert-butyl-1-methyl-7-methylsulfonyl-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 3-tert-butyl-1-methyl-7-methylsulfonyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 3-tert-butyl-1-methyl-7-methylsulfonyl-4H-pyrimido[4,5-d]pyrimidin-2-one is CN1C(=O)N(C(C)(C)C)Cc2cnc(S(C)(=O)=O)nc21.
What is the InChIKey of 3-tert-butyl-1-methyl-7-methylsulfonyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is MVEAYMRHONUIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S/c1-12(2,3)16-7-8-6-13-10(20(5,18)19)14-9(8)15(4)11(16)17/h6H,7H2,1-5H3.
What are the key properties of 3-tert-butyl-1-methyl-7-methylsulfonyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
3-tert-butyl-1-methyl-7-methylsulfonyl-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 298.37 g/mol, XLogP of 1.05, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-methyl-7-methylsulfonyl-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 22125093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).