2-amino-5-(3,4-difluorophenyl)sulfanyl-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

C13H10F2N4OS — CID 135964413

IUPAC2-amino-5-(3,4-difluorophenyl)sulfanyl-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(F)c(F)c1
InChIInChI=1S/C13H10F2N4OS/c1-5-10(21-6-2-3-7(14)8(15)4-6)9-11(17-5)18-13(16)19-12(9)20/h2-4H,1H3,(H4,16,17,18,19,20)
InChIKeyAZADZTJNTACNKV-UHFFFAOYSA-N
MW308.31 g/mol
LogP2.57
Rot. Bonds2

About 2-amino-5-(3,4-difluorophenyl)sulfanyl-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

2-amino-5-(3,4-difluorophenyl)sulfanyl-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 135964413) has the molecular formula C13H10F2N4OS and a molecular weight of 308.31 g/mol. Its IUPAC name is 2-amino-5-(3,4-difluorophenyl)sulfanyl-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-5-(3,4-difluorophenyl)sulfanyl-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
PubChem CID135964413
Molecular FormulaC13H10F2N4OS
Molecular Weight308.31 g/mol
Exact Mass308.05
IUPAC Name2-amino-5-(3,4-difluorophenyl)sulfanyl-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(F)c(F)c1
InChIInChI=1S/C13H10F2N4OS/c1-5-10(21-6-2-3-7(14)8(15)4-6)9-11(17-5)18-13(16)19-12(9)20/h2-4H,1H3,(H4,16,17,18,19,20)
InChIKeyAZADZTJNTACNKV-UHFFFAOYSA-N
XLogP2.57
TPSA87.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(3,4-difluorophenyl)sulfanyl-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-amino-5-(3,4-difluorophenyl)sulfanyl-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (CID 135964413) is 2-amino-5-(3,4-difluorophenyl)sulfanyl-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-5-(3,4-difluorophenyl)sulfanyl-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-5-(3,4-difluorophenyl)sulfanyl-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(F)c(F)c1.
What is the InChIKey of 2-amino-5-(3,4-difluorophenyl)sulfanyl-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is AZADZTJNTACNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N4OS/c1-5-10(21-6-2-3-7(14)8(15)4-6)9-11(17-5)18-13(16)19-12(9)20/h2-4H,1H3,(H4,16,17,18,19,20).
What are the key properties of 2-amino-5-(3,4-difluorophenyl)sulfanyl-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
2-amino-5-(3,4-difluorophenyl)sulfanyl-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 308.31 g/mol, XLogP of 2.57, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(3,4-difluorophenyl)sulfanyl-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135964413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).