7-(6-ethyl-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

C16H22N4O3 — CID 135682084

IUPAC7-(6-ethyl-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESCCC1C2OC(C)(C)OC2C(c2c[nH]c3c(=O)[nH]cnc23)N1C
InChIInChI=1S/C16H22N4O3/c1-5-9-13-14(23-16(2,3)22-13)12(20(9)4)8-6-17-11-10(8)18-7-19-15(11)21/h6-7,9,12-14,17H,5H2,1-4H3,(H,18,19,21)
InChIKeyGKPDBIBHBKZPGD-UHFFFAOYSA-N
MW318.38 g/mol
LogP1.54
Rot. Bonds2

About 7-(6-ethyl-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

7-(6-ethyl-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 135682084) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is 7-(6-ethyl-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(6-ethyl-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
PubChem CID135682084
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name7-(6-ethyl-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESCCC1C2OC(C)(C)OC2C(c2c[nH]c3c(=O)[nH]cnc23)N1C
InChIInChI=1S/C16H22N4O3/c1-5-9-13-14(23-16(2,3)22-13)12(20(9)4)8-6-17-11-10(8)18-7-19-15(11)21/h6-7,9,12-14,17H,5H2,1-4H3,(H,18,19,21)
InChIKeyGKPDBIBHBKZPGD-UHFFFAOYSA-N
XLogP1.54
TPSA83.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-(6-ethyl-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

7-[(2S,3S,4R,5R)-1-tert-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 136641542
7-[(2S,3R,5R)-3-hydroxy-5-methylpyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 142985341
tert-butyl (3aS,4R,6R,6aR)-4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 126625727
7-[(2S,3S,4R,5R)-5-butyl-3,4-dihydroxypyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135981960
7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135483765
7-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135475591
tert-butyl (3aS,4S,6R,6aR)-4-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2,2-dimethyl-6-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 90008554
propan-2-yl (3aS,4S,6R,6aR)-4-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2,2-dimethyl-6-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 90075177
7-[(5S,6R)-5,6-dihydroxypiperidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 163928711
7-(aminomethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;ethanol;propane-1,2-diol
CID 143639833
4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidine-7-carboxylate
CID 135750399
7-(butylaminomethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 136600944

Frequently Asked Questions

What is the IUPAC name of 7-(6-ethyl-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-(6-ethyl-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (CID 135682084) is 7-(6-ethyl-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-(6-ethyl-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-(6-ethyl-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is CCC1C2OC(C)(C)OC2C(c2c[nH]c3c(=O)[nH]cnc23)N1C.
What is the InChIKey of 7-(6-ethyl-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is GKPDBIBHBKZPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-5-9-13-14(23-16(2,3)22-13)12(20(9)4)8-6-17-11-10(8)18-7-19-15(11)21/h6-7,9,12-14,17H,5H2,1-4H3,(H,18,19,21).
What are the key properties of 7-(6-ethyl-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
7-(6-ethyl-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 318.38 g/mol, XLogP of 1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-ethyl-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135682084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).