2-[(3-fluorophenyl)sulfanylmethyl]-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

C14H14FN3S — CID 114740167

IUPAC2-[(3-fluorophenyl)sulfanylmethyl]-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESCc1nc(CSc2cccc(F)c2)nc2c1CNC2
InChIInChI=1S/C14H14FN3S/c1-9-12-6-16-7-13(12)18-14(17-9)8-19-11-4-2-3-10(15)5-11/h2-5,16H,6-8H2,1H3
InChIKeyOBKHIDXJIFLIPR-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.82
Rot. Bonds3

About 2-[(3-fluorophenyl)sulfanylmethyl]-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

2-[(3-fluorophenyl)sulfanylmethyl]-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (PubChem CID 114740167) has the molecular formula C14H14FN3S and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)sulfanylmethyl]-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-[(3-fluorophenyl)sulfanylmethyl]-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
PubChem CID114740167
Molecular FormulaC14H14FN3S
Molecular Weight275.35 g/mol
Exact Mass275.09
IUPAC Name2-[(3-fluorophenyl)sulfanylmethyl]-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESCc1nc(CSc2cccc(F)c2)nc2c1CNC2
InChIInChI=1S/C14H14FN3S/c1-9-12-6-16-7-13(12)18-14(17-9)8-19-11-4-2-3-10(15)5-11/h2-5,16H,6-8H2,1H3
InChIKeyOBKHIDXJIFLIPR-UHFFFAOYSA-N
XLogP2.82
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)sulfanylmethyl]-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The IUPAC name of 2-[(3-fluorophenyl)sulfanylmethyl]-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (CID 114740167) is 2-[(3-fluorophenyl)sulfanylmethyl]-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.
What is the SMILES notation for 2-[(3-fluorophenyl)sulfanylmethyl]-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The canonical SMILES for 2-[(3-fluorophenyl)sulfanylmethyl]-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is Cc1nc(CSc2cccc(F)c2)nc2c1CNC2.
What is the InChIKey of 2-[(3-fluorophenyl)sulfanylmethyl]-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The InChIKey is OBKHIDXJIFLIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3S/c1-9-12-6-16-7-13(12)18-14(17-9)8-19-11-4-2-3-10(15)5-11/h2-5,16H,6-8H2,1H3.
What are the key properties of 2-[(3-fluorophenyl)sulfanylmethyl]-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
2-[(3-fluorophenyl)sulfanylmethyl]-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine has a molecular weight of 275.35 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)sulfanylmethyl]-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is sourced from PubChem (CID 114740167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).