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

C16H18N4OS — CID 135399909

IUPAC2-amino-5-(2,6-dimethylphenyl)sulfanyl-6-ethyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESCCc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1c(C)cccc1C
InChIInChI=1S/C16H18N4OS/c1-4-10-13(22-12-8(2)6-5-7-9(12)3)11-14(18-10)19-16(17)20-15(11)21/h5-7H,4H2,1-3H3,(H4,17,18,19,20,21)
InChIKeyJJILJYVWFOYCRH-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.16
Rot. Bonds3

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

2-amino-5-(2,6-dimethylphenyl)sulfanyl-6-ethyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 135399909) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-amino-5-(2,6-dimethylphenyl)sulfanyl-6-ethyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-5-(2,6-dimethylphenyl)sulfanyl-6-ethyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
PubChem CID135399909
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name2-amino-5-(2,6-dimethylphenyl)sulfanyl-6-ethyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESCCc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1c(C)cccc1C
InChIInChI=1S/C16H18N4OS/c1-4-10-13(22-12-8(2)6-5-7-9(12)3)11-14(18-10)19-16(17)20-15(11)21/h5-7H,4H2,1-3H3,(H4,17,18,19,20,21)
InChIKeyJJILJYVWFOYCRH-UHFFFAOYSA-N
XLogP3.16
TPSA87.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(2,6-dimethylphenyl)sulfanyl-6-ethyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-amino-5-(2,6-dimethylphenyl)sulfanyl-6-ethyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (CID 135399909) is 2-amino-5-(2,6-dimethylphenyl)sulfanyl-6-ethyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-5-(2,6-dimethylphenyl)sulfanyl-6-ethyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-5-(2,6-dimethylphenyl)sulfanyl-6-ethyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is CCc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1c(C)cccc1C.
What is the InChIKey of 2-amino-5-(2,6-dimethylphenyl)sulfanyl-6-ethyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is JJILJYVWFOYCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-4-10-13(22-12-8(2)6-5-7-9(12)3)11-14(18-10)19-16(17)20-15(11)21/h5-7H,4H2,1-3H3,(H4,17,18,19,20,21).
What are the key properties of 2-amino-5-(2,6-dimethylphenyl)sulfanyl-6-ethyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
2-amino-5-(2,6-dimethylphenyl)sulfanyl-6-ethyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 314.41 g/mol, XLogP of 3.16, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(2,6-dimethylphenyl)sulfanyl-6-ethyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135399909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).