7-(aminomethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;ethanol;propane-1,2-diol

C12H22N4O4 — CID 143639833

IUPAC7-(aminomethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;ethanol;propane-1,2-diol
SMILESCC(O)CO.CCO.NCc1c[nH]c2c(=O)[nH]cnc12
InChIInChI=1S/C7H8N4O.C3H8O2.C2H6O/c8-1-4-2-9-6-5(4)10-3-11-7(6)12;1-3(5)2-4;1-2-3/h2-3,9H,1,8H2,(H,10,11,12);3-5H,2H2,1H3;3H,2H2,1H3
InChIKeyMNBDDQASUJRXSX-UHFFFAOYSA-N
MW286.33 g/mol
LogP-0.93
Rot. Bonds2

About 7-(aminomethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;ethanol;propane-1,2-diol

7-(aminomethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;ethanol;propane-1,2-diol (PubChem CID 143639833) has the molecular formula C12H22N4O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is 7-(aminomethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;ethanol;propane-1,2-diol.

Molecular Properties

Compound Name7-(aminomethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;ethanol;propane-1,2-diol
PubChem CID143639833
Molecular FormulaC12H22N4O4
Molecular Weight286.33 g/mol
Exact Mass286.16
IUPAC Name7-(aminomethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;ethanol;propane-1,2-diol
SMILESCC(O)CO.CCO.NCc1c[nH]c2c(=O)[nH]cnc12
InChIInChI=1S/C7H8N4O.C3H8O2.C2H6O/c8-1-4-2-9-6-5(4)10-3-11-7(6)12;1-3(5)2-4;1-2-3/h2-3,9H,1,8H2,(H,10,11,12);3-5H,2H2,1H3;3H,2H2,1H3
InChIKeyMNBDDQASUJRXSX-UHFFFAOYSA-N
XLogP-0.93
TPSA148.25 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.33
LogP ≤ 5-0.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

7-[[[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135981877
7-[[[(2R,3R)-1,3,4-trihydroxybutan-2-yl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135723761
7-[[[(2R)-1-hydroxybutan-2-yl]-methylamino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 136600946
7-[3-(3-aminopropylsulfanylmethyl)-4-hydroxybutyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 159061078
7-(butylaminomethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 136600944
7-[(3-hydroxypropylamino)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;hydrochloride
CID 135858804
7-(3-hydroxypropoxymethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135408954
7-[(4-hydroxybutylamino)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135858823
7-[[(2S,4R)-2,4-bis(hydroxymethyl)azetidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135783312
7-[(4-ethylsulfanylbutylamino)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135981856
7-[[2-(hydroxymethyl)azetidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135783314
7-[[(3S,4R)-3-(5-aminopentyl)-4-hydroxypyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 136600937

Frequently Asked Questions

What is the IUPAC name of 7-(aminomethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;ethanol;propane-1,2-diol?
The IUPAC name of 7-(aminomethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;ethanol;propane-1,2-diol (CID 143639833) is 7-(aminomethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;ethanol;propane-1,2-diol.
What is the SMILES notation for 7-(aminomethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;ethanol;propane-1,2-diol?
The canonical SMILES for 7-(aminomethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;ethanol;propane-1,2-diol is CC(O)CO.CCO.NCc1c[nH]c2c(=O)[nH]cnc12.
What is the InChIKey of 7-(aminomethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;ethanol;propane-1,2-diol?
The InChIKey is MNBDDQASUJRXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O.C3H8O2.C2H6O/c8-1-4-2-9-6-5(4)10-3-11-7(6)12;1-3(5)2-4;1-2-3/h2-3,9H,1,8H2,(H,10,11,12);3-5H,2H2,1H3;3H,2H2,1H3.
What are the key properties of 7-(aminomethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;ethanol;propane-1,2-diol?
7-(aminomethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;ethanol;propane-1,2-diol has a molecular weight of 286.33 g/mol, XLogP of -0.93, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(aminomethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;ethanol;propane-1,2-diol is sourced from PubChem (CID 143639833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).