7-[(4-ethylsulfanylbutylamino)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

C13H20N4OS — CID 135981856

IUPAC7-[(4-ethylsulfanylbutylamino)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESCCSCCCCNCc1c[nH]c2c(=O)[nH]cnc12
InChIInChI=1S/C13H20N4OS/c1-2-19-6-4-3-5-14-7-10-8-15-12-11(10)16-9-17-13(12)18/h8-9,14-15H,2-7H2,1H3,(H,16,17,18)
InChIKeyLELWVLXFUUQWTA-UHFFFAOYSA-N
MW280.40 g/mol
LogP1.87
Rot. Bonds8

About 7-[(4-ethylsulfanylbutylamino)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

7-[(4-ethylsulfanylbutylamino)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 135981856) has the molecular formula C13H20N4OS and a molecular weight of 280.40 g/mol. Its IUPAC name is 7-[(4-ethylsulfanylbutylamino)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(4-ethylsulfanylbutylamino)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
PubChem CID135981856
Molecular FormulaC13H20N4OS
Molecular Weight280.40 g/mol
Exact Mass280.14
IUPAC Name7-[(4-ethylsulfanylbutylamino)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESCCSCCCCNCc1c[nH]c2c(=O)[nH]cnc12
InChIInChI=1S/C13H20N4OS/c1-2-19-6-4-3-5-14-7-10-8-15-12-11(10)16-9-17-13(12)18/h8-9,14-15H,2-7H2,1H3,(H,16,17,18)
InChIKeyLELWVLXFUUQWTA-UHFFFAOYSA-N
XLogP1.87
TPSA73.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-(butylaminomethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 136600944
7-[(4-hydroxybutylamino)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135858823
7-[(3-hydroxypropylamino)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;hydrochloride
CID 135858804
7-[(5-diethoxyphosphorylpentylamino)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 137079128
7-[[[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135981877
7-[[[(2S)-2-hydroxy-4-phenylsulfanylbutyl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135981858
7-[3-(3-aminopropylsulfanylmethyl)-4-hydroxybutyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 159061078
7-[[[(2R,3R)-1,3,4-trihydroxybutan-2-yl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135723761
7-(aminomethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;ethanol;propane-1,2-diol
CID 143639833
7-(3-hydroxypropoxymethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135408954
7-[[[(2R)-1-hydroxybutan-2-yl]-methylamino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 136600946
2-amino-5-(butylaminomethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 137066531

Frequently Asked Questions

What is the IUPAC name of 7-[(4-ethylsulfanylbutylamino)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-[(4-ethylsulfanylbutylamino)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (CID 135981856) is 7-[(4-ethylsulfanylbutylamino)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(4-ethylsulfanylbutylamino)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-[(4-ethylsulfanylbutylamino)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is CCSCCCCNCc1c[nH]c2c(=O)[nH]cnc12.
What is the InChIKey of 7-[(4-ethylsulfanylbutylamino)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is LELWVLXFUUQWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4OS/c1-2-19-6-4-3-5-14-7-10-8-15-12-11(10)16-9-17-13(12)18/h8-9,14-15H,2-7H2,1H3,(H,16,17,18).
What are the key properties of 7-[(4-ethylsulfanylbutylamino)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
7-[(4-ethylsulfanylbutylamino)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 280.40 g/mol, XLogP of 1.87, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-ethylsulfanylbutylamino)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135981856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).