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

C9H12N4O3S — CID 22124981

IUPAC1,3-dimethyl-7-methylsulfonyl-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCN1Cc2cnc(S(C)(=O)=O)nc2N(C)C1=O
InChIInChI=1S/C9H12N4O3S/c1-12-5-6-4-10-8(17(3,15)16)11-7(6)13(2)9(12)14/h4H,5H2,1-3H3
InChIKeySEGQYWHCRKUZJO-UHFFFAOYSA-N
MW256.29 g/mol
LogP-0.12
Rot. Bonds1

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

1,3-dimethyl-7-methylsulfonyl-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 22124981) has the molecular formula C9H12N4O3S and a molecular weight of 256.29 g/mol. Its IUPAC name is 1,3-dimethyl-7-methylsulfonyl-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name1,3-dimethyl-7-methylsulfonyl-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID22124981
Molecular FormulaC9H12N4O3S
Molecular Weight256.29 g/mol
Exact Mass256.06
IUPAC Name1,3-dimethyl-7-methylsulfonyl-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCN1Cc2cnc(S(C)(=O)=O)nc2N(C)C1=O
InChIInChI=1S/C9H12N4O3S/c1-12-5-6-4-10-8(17(3,15)16)11-7(6)13(2)9(12)14/h4H,5H2,1-3H3
InChIKeySEGQYWHCRKUZJO-UHFFFAOYSA-N
XLogP-0.12
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-methylsulfonyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 1,3-dimethyl-7-methylsulfonyl-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 22124981) is 1,3-dimethyl-7-methylsulfonyl-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 1,3-dimethyl-7-methylsulfonyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 1,3-dimethyl-7-methylsulfonyl-4H-pyrimido[4,5-d]pyrimidin-2-one is CN1Cc2cnc(S(C)(=O)=O)nc2N(C)C1=O.
What is the InChIKey of 1,3-dimethyl-7-methylsulfonyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is SEGQYWHCRKUZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O3S/c1-12-5-6-4-10-8(17(3,15)16)11-7(6)13(2)9(12)14/h4H,5H2,1-3H3.
What are the key properties of 1,3-dimethyl-7-methylsulfonyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
1,3-dimethyl-7-methylsulfonyl-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 256.29 g/mol, XLogP of -0.12, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-methylsulfonyl-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 22124981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).