5-[(3,4-difluorophenyl)methyl]-6-methyl-3-(3-methylbutyl)-2-methylsulfanylpyrrolo[3,2-d]pyrimidin-4-one

C20H23F2N3OS — CID 95921202

IUPAC5-[(3,4-difluorophenyl)methyl]-6-methyl-3-(3-methylbutyl)-2-methylsulfanylpyrrolo[3,2-d]pyrimidin-4-one
SMILESCSc1nc2cc(C)n(Cc3ccc(F)c(F)c3)c2c(=O)n1CCC(C)C
InChIInChI=1S/C20H23F2N3OS/c1-12(2)7-8-24-19(26)18-17(23-20(24)27-4)9-13(3)25(18)11-14-5-6-15(21)16(22)10-14/h5-6,9-10,12H,7-8,11H2,1-4H3
InChIKeyKXNHTZGSJDZLIC-UHFFFAOYSA-N
MW391.49 g/mol
LogP4.60
Rot. Bonds6

About 5-[(3,4-difluorophenyl)methyl]-6-methyl-3-(3-methylbutyl)-2-methylsulfanylpyrrolo[3,2-d]pyrimidin-4-one

5-[(3,4-difluorophenyl)methyl]-6-methyl-3-(3-methylbutyl)-2-methylsulfanylpyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 95921202) has the molecular formula C20H23F2N3OS and a molecular weight of 391.49 g/mol. Its IUPAC name is 5-[(3,4-difluorophenyl)methyl]-6-methyl-3-(3-methylbutyl)-2-methylsulfanylpyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[(3,4-difluorophenyl)methyl]-6-methyl-3-(3-methylbutyl)-2-methylsulfanylpyrrolo[3,2-d]pyrimidin-4-one
PubChem CID95921202
Molecular FormulaC20H23F2N3OS
Molecular Weight391.49 g/mol
Exact Mass391.15
IUPAC Name5-[(3,4-difluorophenyl)methyl]-6-methyl-3-(3-methylbutyl)-2-methylsulfanylpyrrolo[3,2-d]pyrimidin-4-one
SMILESCSc1nc2cc(C)n(Cc3ccc(F)c(F)c3)c2c(=O)n1CCC(C)C
InChIInChI=1S/C20H23F2N3OS/c1-12(2)7-8-24-19(26)18-17(23-20(24)27-4)9-13(3)25(18)11-14-5-6-15(21)16(22)10-14/h5-6,9-10,12H,7-8,11H2,1-4H3
InChIKeyKXNHTZGSJDZLIC-UHFFFAOYSA-N
XLogP4.60
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-difluorophenyl)methyl]-6-methyl-3-(3-methylbutyl)-2-methylsulfanylpyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 5-[(3,4-difluorophenyl)methyl]-6-methyl-3-(3-methylbutyl)-2-methylsulfanylpyrrolo[3,2-d]pyrimidin-4-one (CID 95921202) is 5-[(3,4-difluorophenyl)methyl]-6-methyl-3-(3-methylbutyl)-2-methylsulfanylpyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 5-[(3,4-difluorophenyl)methyl]-6-methyl-3-(3-methylbutyl)-2-methylsulfanylpyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 5-[(3,4-difluorophenyl)methyl]-6-methyl-3-(3-methylbutyl)-2-methylsulfanylpyrrolo[3,2-d]pyrimidin-4-one is CSc1nc2cc(C)n(Cc3ccc(F)c(F)c3)c2c(=O)n1CCC(C)C.
What is the InChIKey of 5-[(3,4-difluorophenyl)methyl]-6-methyl-3-(3-methylbutyl)-2-methylsulfanylpyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is KXNHTZGSJDZLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3OS/c1-12(2)7-8-24-19(26)18-17(23-20(24)27-4)9-13(3)25(18)11-14-5-6-15(21)16(22)10-14/h5-6,9-10,12H,7-8,11H2,1-4H3.
What are the key properties of 5-[(3,4-difluorophenyl)methyl]-6-methyl-3-(3-methylbutyl)-2-methylsulfanylpyrrolo[3,2-d]pyrimidin-4-one?
5-[(3,4-difluorophenyl)methyl]-6-methyl-3-(3-methylbutyl)-2-methylsulfanylpyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 391.49 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-difluorophenyl)methyl]-6-methyl-3-(3-methylbutyl)-2-methylsulfanylpyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 95921202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).