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4-methyl-2-methylsulfanyl-6-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one

C16H20F3N3OS — CID 169260263

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-methyl-2-methylsulfanyl-6-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCSc1nc(C)c2c(n1)CN(C[C@@H]1CCC[C@H](C(F)(F)F)C1)C2=O
InChIInChI=1S/C16H20F3N3OS/c1-9-13-12(21-15(20-9)24-2)8-22(14(13)23)7-10-4-3-5-11(6-10)16(17,18)19/h10-11H,3-8H2,1-2H3/t10-,11+/m1/s1
InChIKeyIHJPOECUHYORDB-MNOVXSKESA-N
MW359.42 g/mol
LogP3.83
Rot. Bonds3

About 4-methyl-2-methylsulfanyl-6-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one

4-methyl-2-methylsulfanyl-6-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 169260263) has the molecular formula C16H20F3N3OS and a molecular weight of 359.42 g/mol. Its IUPAC name is 4-methyl-2-methylsulfanyl-6-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-methyl-2-methylsulfanyl-6-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
PubChem CID169260263
Molecular FormulaC16H20F3N3OS
Molecular Weight359.42 g/mol
Exact Mass359.13
IUPAC Name4-methyl-2-methylsulfanyl-6-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCSc1nc(C)c2c(n1)CN(C[C@@H]1CCC[C@H](C(F)(F)F)C1)C2=O
InChIInChI=1S/C16H20F3N3OS/c1-9-13-12(21-15(20-9)24-2)8-22(14(13)23)7-10-4-3-5-11(6-10)16(17,18)19/h10-11H,3-8H2,1-2H3/t10-,11+/m1/s1
InChIKeyIHJPOECUHYORDB-MNOVXSKESA-N
XLogP3.83
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-methylsulfanyl-6-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 4-methyl-2-methylsulfanyl-6-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 169260263) is 4-methyl-2-methylsulfanyl-6-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 4-methyl-2-methylsulfanyl-6-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 4-methyl-2-methylsulfanyl-6-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one is CSc1nc(C)c2c(n1)CN(C[C@@H]1CCC[C@H](C(F)(F)F)C1)C2=O.
What is the InChIKey of 4-methyl-2-methylsulfanyl-6-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is IHJPOECUHYORDB-MNOVXSKESA-N. The full InChI is InChI=1S/C16H20F3N3OS/c1-9-13-12(21-15(20-9)24-2)8-22(14(13)23)7-10-4-3-5-11(6-10)16(17,18)19/h10-11H,3-8H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of 4-methyl-2-methylsulfanyl-6-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
4-methyl-2-methylsulfanyl-6-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 359.42 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-methylsulfanyl-6-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 169260263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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