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

C11H16N4O2 — CID 135858823

IUPAC7-[(4-hydroxybutylamino)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c(CNCCCCO)c[nH]c12
InChIInChI=1S/C11H16N4O2/c16-4-2-1-3-12-5-8-6-13-10-9(8)14-7-15-11(10)17/h6-7,12-13,16H,1-5H2,(H,14,15,17)
InChIKeyMSCWSDJZNTUVBG-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.11
Rot. Bonds6

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

7-[(4-hydroxybutylamino)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 135858823) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 7-[(4-hydroxybutylamino)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(4-hydroxybutylamino)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
PubChem CID135858823
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC Name7-[(4-hydroxybutylamino)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c(CNCCCCO)c[nH]c12
InChIInChI=1S/C11H16N4O2/c16-4-2-1-3-12-5-8-6-13-10-9(8)14-7-15-11(10)17/h6-7,12-13,16H,1-5H2,(H,14,15,17)
InChIKeyMSCWSDJZNTUVBG-UHFFFAOYSA-N
XLogP0.11
TPSA93.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-hydroxybutylamino)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-[(4-hydroxybutylamino)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (CID 135858823) is 7-[(4-hydroxybutylamino)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(4-hydroxybutylamino)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-[(4-hydroxybutylamino)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is O=c1[nH]cnc2c(CNCCCCO)c[nH]c12.
What is the InChIKey of 7-[(4-hydroxybutylamino)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is MSCWSDJZNTUVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2/c16-4-2-1-3-12-5-8-6-13-10-9(8)14-7-15-11(10)17/h6-7,12-13,16H,1-5H2,(H,14,15,17).
What are the key properties of 7-[(4-hydroxybutylamino)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
7-[(4-hydroxybutylamino)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 236.27 g/mol, XLogP of 0.11, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-hydroxybutylamino)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135858823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).