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

C13H18N4O3S — CID 22124967

IUPAC3-cyclopentyl-1-methyl-7-methylsulfonyl-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCN1C(=O)N(C2CCCC2)Cc2cnc(S(C)(=O)=O)nc21
InChIInChI=1S/C13H18N4O3S/c1-16-11-9(7-14-12(15-11)21(2,19)20)8-17(13(16)18)10-5-3-4-6-10/h7,10H,3-6,8H2,1-2H3
InChIKeyFEUHWBWZOWJJJH-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.19
Rot. Bonds2

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

3-cyclopentyl-1-methyl-7-methylsulfonyl-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 22124967) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is 3-cyclopentyl-1-methyl-7-methylsulfonyl-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-cyclopentyl-1-methyl-7-methylsulfonyl-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID22124967
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Name3-cyclopentyl-1-methyl-7-methylsulfonyl-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCN1C(=O)N(C2CCCC2)Cc2cnc(S(C)(=O)=O)nc21
InChIInChI=1S/C13H18N4O3S/c1-16-11-9(7-14-12(15-11)21(2,19)20)8-17(13(16)18)10-5-3-4-6-10/h7,10H,3-6,8H2,1-2H3
InChIKeyFEUHWBWZOWJJJH-UHFFFAOYSA-N
XLogP1.19
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-1-methyl-7-methylsulfonyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 3-cyclopentyl-1-methyl-7-methylsulfonyl-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 22124967) is 3-cyclopentyl-1-methyl-7-methylsulfonyl-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 3-cyclopentyl-1-methyl-7-methylsulfonyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 3-cyclopentyl-1-methyl-7-methylsulfonyl-4H-pyrimido[4,5-d]pyrimidin-2-one is CN1C(=O)N(C2CCCC2)Cc2cnc(S(C)(=O)=O)nc21.
What is the InChIKey of 3-cyclopentyl-1-methyl-7-methylsulfonyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is FEUHWBWZOWJJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-16-11-9(7-14-12(15-11)21(2,19)20)8-17(13(16)18)10-5-3-4-6-10/h7,10H,3-6,8H2,1-2H3.
What are the key properties of 3-cyclopentyl-1-methyl-7-methylsulfonyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
3-cyclopentyl-1-methyl-7-methylsulfonyl-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 310.38 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-1-methyl-7-methylsulfonyl-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 22124967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).