(2S)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-imidazol-1-ylpropan-1-one

C14H17N5O — CID 95222416

IUPAC(2S)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-imidazol-1-ylpropan-1-one
SMILESCCc1ncc2c(n1)CN(C(=O)[C@H](C)n1ccnc1)C2
InChIInChI=1S/C14H17N5O/c1-3-13-16-6-11-7-19(8-12(11)17-13)14(20)10(2)18-5-4-15-9-18/h4-6,9-10H,3,7-8H2,1-2H3/t10-/m0/s1
InChIKeyGFTYLBKLFMXRKC-JTQLQIEISA-N
MW271.32 g/mol
LogP1.34
Rot. Bonds3

About (2S)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-imidazol-1-ylpropan-1-one

(2S)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-imidazol-1-ylpropan-1-one (PubChem CID 95222416) has the molecular formula C14H17N5O and a molecular weight of 271.32 g/mol. Its IUPAC name is (2S)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-imidazol-1-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-imidazol-1-ylpropan-1-one
PubChem CID95222416
Molecular FormulaC14H17N5O
Molecular Weight271.32 g/mol
Exact Mass271.14
IUPAC Name(2S)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-imidazol-1-ylpropan-1-one
SMILESCCc1ncc2c(n1)CN(C(=O)[C@H](C)n1ccnc1)C2
InChIInChI=1S/C14H17N5O/c1-3-13-16-6-11-7-19(8-12(11)17-13)14(20)10(2)18-5-4-15-9-18/h4-6,9-10H,3,7-8H2,1-2H3/t10-/m0/s1
InChIKeyGFTYLBKLFMXRKC-JTQLQIEISA-N
XLogP1.34
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-imidazol-1-ylpropan-1-one?
The IUPAC name of (2S)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-imidazol-1-ylpropan-1-one (CID 95222416) is (2S)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-imidazol-1-ylpropan-1-one.
What is the SMILES notation for (2S)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-imidazol-1-ylpropan-1-one?
The canonical SMILES for (2S)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-imidazol-1-ylpropan-1-one is CCc1ncc2c(n1)CN(C(=O)[C@H](C)n1ccnc1)C2.
What is the InChIKey of (2S)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-imidazol-1-ylpropan-1-one?
The InChIKey is GFTYLBKLFMXRKC-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17N5O/c1-3-13-16-6-11-7-19(8-12(11)17-13)14(20)10(2)18-5-4-15-9-18/h4-6,9-10H,3,7-8H2,1-2H3/t10-/m0/s1.
What are the key properties of (2S)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-imidazol-1-ylpropan-1-one?
(2S)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-imidazol-1-ylpropan-1-one has a molecular weight of 271.32 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-imidazol-1-ylpropan-1-one is sourced from PubChem (CID 95222416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).