7-[[(2S)-1,4-dioxan-2-yl]methyl]-2-pyrimidin-4-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C16H18N4O3 — CID 175953779

IUPAC7-[[(2S)-1,4-dioxan-2-yl]methyl]-2-pyrimidin-4-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESO=C1NCC(C[C@H]2COCCO2)c2[nH]c(-c3ccncn3)cc21
InChIInChI=1S/C16H18N4O3/c21-16-12-6-14(13-1-2-17-9-19-13)20-15(12)10(7-18-16)5-11-8-22-3-4-23-11/h1-2,6,9-11,20H,3-5,7-8H2,(H,18,21)/t10?,11-/m0/s1
InChIKeyCYGGQLHFYGBRFV-DTIOYNMSSA-N
MW314.35 g/mol
LogP1.10
Rot. Bonds3

About 7-[[(2S)-1,4-dioxan-2-yl]methyl]-2-pyrimidin-4-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

7-[[(2S)-1,4-dioxan-2-yl]methyl]-2-pyrimidin-4-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 175953779) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is 7-[[(2S)-1,4-dioxan-2-yl]methyl]-2-pyrimidin-4-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name7-[[(2S)-1,4-dioxan-2-yl]methyl]-2-pyrimidin-4-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
PubChem CID175953779
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name7-[[(2S)-1,4-dioxan-2-yl]methyl]-2-pyrimidin-4-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESO=C1NCC(C[C@H]2COCCO2)c2[nH]c(-c3ccncn3)cc21
InChIInChI=1S/C16H18N4O3/c21-16-12-6-14(13-1-2-17-9-19-13)20-15(12)10(7-18-16)5-11-8-22-3-4-23-11/h1-2,6,9-11,20H,3-5,7-8H2,(H,18,21)/t10?,11-/m0/s1
InChIKeyCYGGQLHFYGBRFV-DTIOYNMSSA-N
XLogP1.10
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[[(2S)-1,4-dioxan-2-yl]methyl]-2-pyrimidin-4-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 7-[[(2S)-1,4-dioxan-2-yl]methyl]-2-pyrimidin-4-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 175953779) is 7-[[(2S)-1,4-dioxan-2-yl]methyl]-2-pyrimidin-4-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 7-[[(2S)-1,4-dioxan-2-yl]methyl]-2-pyrimidin-4-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 7-[[(2S)-1,4-dioxan-2-yl]methyl]-2-pyrimidin-4-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is O=C1NCC(C[C@H]2COCCO2)c2[nH]c(-c3ccncn3)cc21.
What is the InChIKey of 7-[[(2S)-1,4-dioxan-2-yl]methyl]-2-pyrimidin-4-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The InChIKey is CYGGQLHFYGBRFV-DTIOYNMSSA-N. The full InChI is InChI=1S/C16H18N4O3/c21-16-12-6-14(13-1-2-17-9-19-13)20-15(12)10(7-18-16)5-11-8-22-3-4-23-11/h1-2,6,9-11,20H,3-5,7-8H2,(H,18,21)/t10?,11-/m0/s1.
What are the key properties of 7-[[(2S)-1,4-dioxan-2-yl]methyl]-2-pyrimidin-4-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
7-[[(2S)-1,4-dioxan-2-yl]methyl]-2-pyrimidin-4-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 314.35 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(2S)-1,4-dioxan-2-yl]methyl]-2-pyrimidin-4-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 175953779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).