8-(2,6-difluorophenyl)-4-methyl-2-methylsulfinyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

C14H12F2N4O2S — CID 163669659

IUPAC8-(2,6-difluorophenyl)-4-methyl-2-methylsulfinyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCc1nc(S(C)=O)nc2c1CNC(=O)N2c1c(F)cccc1F
InChIInChI=1S/C14H12F2N4O2S/c1-7-8-6-17-14(21)20(11-9(15)4-3-5-10(11)16)12(8)19-13(18-7)23(2)22/h3-5H,6H2,1-2H3,(H,17,21)
InChIKeyJBKHQLKKYSXFBW-UHFFFAOYSA-N
MW338.34 g/mol
LogP2.16
Rot. Bonds2

About 8-(2,6-difluorophenyl)-4-methyl-2-methylsulfinyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

8-(2,6-difluorophenyl)-4-methyl-2-methylsulfinyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (PubChem CID 163669659) has the molecular formula C14H12F2N4O2S and a molecular weight of 338.34 g/mol. Its IUPAC name is 8-(2,6-difluorophenyl)-4-methyl-2-methylsulfinyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-(2,6-difluorophenyl)-4-methyl-2-methylsulfinyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
PubChem CID163669659
Molecular FormulaC14H12F2N4O2S
Molecular Weight338.34 g/mol
Exact Mass338.06
IUPAC Name8-(2,6-difluorophenyl)-4-methyl-2-methylsulfinyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCc1nc(S(C)=O)nc2c1CNC(=O)N2c1c(F)cccc1F
InChIInChI=1S/C14H12F2N4O2S/c1-7-8-6-17-14(21)20(11-9(15)4-3-5-10(11)16)12(8)19-13(18-7)23(2)22/h3-5H,6H2,1-2H3,(H,17,21)
InChIKeyJBKHQLKKYSXFBW-UHFFFAOYSA-N
XLogP2.16
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(2,6-difluorophenyl)-4-methyl-2-methylsulfinyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The IUPAC name of 8-(2,6-difluorophenyl)-4-methyl-2-methylsulfinyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (CID 163669659) is 8-(2,6-difluorophenyl)-4-methyl-2-methylsulfinyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 8-(2,6-difluorophenyl)-4-methyl-2-methylsulfinyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The canonical SMILES for 8-(2,6-difluorophenyl)-4-methyl-2-methylsulfinyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is Cc1nc(S(C)=O)nc2c1CNC(=O)N2c1c(F)cccc1F.
What is the InChIKey of 8-(2,6-difluorophenyl)-4-methyl-2-methylsulfinyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The InChIKey is JBKHQLKKYSXFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N4O2S/c1-7-8-6-17-14(21)20(11-9(15)4-3-5-10(11)16)12(8)19-13(18-7)23(2)22/h3-5H,6H2,1-2H3,(H,17,21).
What are the key properties of 8-(2,6-difluorophenyl)-4-methyl-2-methylsulfinyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
8-(2,6-difluorophenyl)-4-methyl-2-methylsulfinyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one has a molecular weight of 338.34 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,6-difluorophenyl)-4-methyl-2-methylsulfinyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 163669659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).