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

C14H20N4O3S — CID 22125068

IUPAC3-cyclohexyl-1-methyl-7-methylsulfonyl-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCN1C(=O)N(C2CCCCC2)Cc2cnc(S(C)(=O)=O)nc21
InChIInChI=1S/C14H20N4O3S/c1-17-12-10(8-15-13(16-12)22(2,20)21)9-18(14(17)19)11-6-4-3-5-7-11/h8,11H,3-7,9H2,1-2H3
InChIKeyDGNQWZHSZZRVKY-UHFFFAOYSA-N
MW324.41 g/mol
LogP1.58
Rot. Bonds2

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

3-cyclohexyl-1-methyl-7-methylsulfonyl-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 22125068) has the molecular formula C14H20N4O3S and a molecular weight of 324.41 g/mol. Its IUPAC name is 3-cyclohexyl-1-methyl-7-methylsulfonyl-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-cyclohexyl-1-methyl-7-methylsulfonyl-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID22125068
Molecular FormulaC14H20N4O3S
Molecular Weight324.41 g/mol
Exact Mass324.13
IUPAC Name3-cyclohexyl-1-methyl-7-methylsulfonyl-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCN1C(=O)N(C2CCCCC2)Cc2cnc(S(C)(=O)=O)nc21
InChIInChI=1S/C14H20N4O3S/c1-17-12-10(8-15-13(16-12)22(2,20)21)9-18(14(17)19)11-6-4-3-5-7-11/h8,11H,3-7,9H2,1-2H3
InChIKeyDGNQWZHSZZRVKY-UHFFFAOYSA-N
XLogP1.58
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-methyl-7-methylsulfonyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 3-cyclohexyl-1-methyl-7-methylsulfonyl-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 22125068) is 3-cyclohexyl-1-methyl-7-methylsulfonyl-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 3-cyclohexyl-1-methyl-7-methylsulfonyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 3-cyclohexyl-1-methyl-7-methylsulfonyl-4H-pyrimido[4,5-d]pyrimidin-2-one is CN1C(=O)N(C2CCCCC2)Cc2cnc(S(C)(=O)=O)nc21.
What is the InChIKey of 3-cyclohexyl-1-methyl-7-methylsulfonyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is DGNQWZHSZZRVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3S/c1-17-12-10(8-15-13(16-12)22(2,20)21)9-18(14(17)19)11-6-4-3-5-7-11/h8,11H,3-7,9H2,1-2H3.
What are the key properties of 3-cyclohexyl-1-methyl-7-methylsulfonyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
3-cyclohexyl-1-methyl-7-methylsulfonyl-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 324.41 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-methyl-7-methylsulfonyl-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 22125068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).