1-(4,4-difluorocyclohexyl)-3-ethyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one

C15H20F2N4OS — CID 178145745

IUPAC1-(4,4-difluorocyclohexyl)-3-ethyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCCN1Cc2cnc(SC)nc2N(C2CCC(F)(F)CC2)C1=O
InChIInChI=1S/C15H20F2N4OS/c1-3-20-9-10-8-18-13(23-2)19-12(10)21(14(20)22)11-4-6-15(16,17)7-5-11/h8,11H,3-7,9H2,1-2H3
InChIKeyJSRLPGMODJGPIW-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.54
Rot. Bonds3

About 1-(4,4-difluorocyclohexyl)-3-ethyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one

1-(4,4-difluorocyclohexyl)-3-ethyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 178145745) has the molecular formula C15H20F2N4OS and a molecular weight of 342.42 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-3-ethyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-3-ethyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID178145745
Molecular FormulaC15H20F2N4OS
Molecular Weight342.42 g/mol
Exact Mass342.13
IUPAC Name1-(4,4-difluorocyclohexyl)-3-ethyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCCN1Cc2cnc(SC)nc2N(C2CCC(F)(F)CC2)C1=O
InChIInChI=1S/C15H20F2N4OS/c1-3-20-9-10-8-18-13(23-2)19-12(10)21(14(20)22)11-4-6-15(16,17)7-5-11/h8,11H,3-7,9H2,1-2H3
InChIKeyJSRLPGMODJGPIW-UHFFFAOYSA-N
XLogP3.54
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexyl)-3-ethyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-3-ethyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 178145745) is 1-(4,4-difluorocyclohexyl)-3-ethyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-3-ethyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-3-ethyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one is CCN1Cc2cnc(SC)nc2N(C2CCC(F)(F)CC2)C1=O.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-3-ethyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is JSRLPGMODJGPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N4OS/c1-3-20-9-10-8-18-13(23-2)19-12(10)21(14(20)22)11-4-6-15(16,17)7-5-11/h8,11H,3-7,9H2,1-2H3.
What are the key properties of 1-(4,4-difluorocyclohexyl)-3-ethyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
1-(4,4-difluorocyclohexyl)-3-ethyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 342.42 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexyl)-3-ethyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 178145745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).