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

C11H16N4O3S — CID 22125100

IUPAC1-methyl-7-methylsulfonyl-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCC(C)N1Cc2cnc(S(C)(=O)=O)nc2N(C)C1=O
InChIInChI=1S/C11H16N4O3S/c1-7(2)15-6-8-5-12-10(19(4,17)18)13-9(8)14(3)11(15)16/h5,7H,6H2,1-4H3
InChIKeyOZRFZHADXOKMSP-UHFFFAOYSA-N
MW284.34 g/mol
LogP0.66
Rot. Bonds2

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

1-methyl-7-methylsulfonyl-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 22125100) has the molecular formula C11H16N4O3S and a molecular weight of 284.34 g/mol. Its IUPAC name is 1-methyl-7-methylsulfonyl-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-methyl-7-methylsulfonyl-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID22125100
Molecular FormulaC11H16N4O3S
Molecular Weight284.34 g/mol
Exact Mass284.09
IUPAC Name1-methyl-7-methylsulfonyl-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCC(C)N1Cc2cnc(S(C)(=O)=O)nc2N(C)C1=O
InChIInChI=1S/C11H16N4O3S/c1-7(2)15-6-8-5-12-10(19(4,17)18)13-9(8)14(3)11(15)16/h5,7H,6H2,1-4H3
InChIKeyOZRFZHADXOKMSP-UHFFFAOYSA-N
XLogP0.66
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-methylsulfonyl-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 1-methyl-7-methylsulfonyl-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 22125100) is 1-methyl-7-methylsulfonyl-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 1-methyl-7-methylsulfonyl-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 1-methyl-7-methylsulfonyl-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one is CC(C)N1Cc2cnc(S(C)(=O)=O)nc2N(C)C1=O.
What is the InChIKey of 1-methyl-7-methylsulfonyl-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is OZRFZHADXOKMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3S/c1-7(2)15-6-8-5-12-10(19(4,17)18)13-9(8)14(3)11(15)16/h5,7H,6H2,1-4H3.
What are the key properties of 1-methyl-7-methylsulfonyl-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one?
1-methyl-7-methylsulfonyl-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 284.34 g/mol, XLogP of 0.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-methylsulfonyl-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 22125100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).