5-(piperidin-1-ylmethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

C12H16N4O — CID 135403635

IUPAC5-(piperidin-1-ylmethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2[nH]cc(CN3CCCCC3)c12
InChIInChI=1S/C12H16N4O/c17-12-10-9(6-13-11(10)14-8-15-12)7-16-4-2-1-3-5-16/h6,8H,1-5,7H2,(H2,13,14,15,17)
InChIKeyYPBUATXUTLIOSC-UHFFFAOYSA-N
MW232.29 g/mol
LogP1.24
Rot. Bonds2

About 5-(piperidin-1-ylmethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

5-(piperidin-1-ylmethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 135403635) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 5-(piperidin-1-ylmethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(piperidin-1-ylmethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
PubChem CID135403635
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name5-(piperidin-1-ylmethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2[nH]cc(CN3CCCCC3)c12
InChIInChI=1S/C12H16N4O/c17-12-10-9(6-13-11(10)14-8-15-12)7-16-4-2-1-3-5-16/h6,8H,1-5,7H2,(H2,13,14,15,17)
InChIKeyYPBUATXUTLIOSC-UHFFFAOYSA-N
XLogP1.24
TPSA64.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

7-Aminomethyl-7-carbaguanine
CID 135398563
7-Cyano-7-deazaguanine
CID 135446206
2-Amino-5-methyl-3H-pyrrolo[2,3-D]pyrimidin-4(7H)-one
CID 135520243
tert-butyl ((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo(2,3-d)pyrimidin-5-yl)methyl)carbamate
CID 135566413
Echiguanine A
CID 135492350
Echiguanine B
CID 135512730
2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 136230137
5-((Dimethylamino)methyl)-7H-pyrrolo(2,3-d)pyrimidin-4-ol
CID 135403632
2-Amino-1-methyl-1,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
CID 44386945
2-Amino-3-methyl-3,7-dihydro-pyrrolo[2,3-d]pyrimidin-4-one
CID 10607104
2-Amino-5,7-dimethyl-3,7-dihydro-pyrrolo[2,3-d]pyrimidin-4-one
CID 135433729
Piperidine;5-(piperidin-1-ylmethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 135403634

Frequently Asked Questions

What is the IUPAC name of 5-(piperidin-1-ylmethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(piperidin-1-ylmethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (CID 135403635) is 5-(piperidin-1-ylmethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(piperidin-1-ylmethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(piperidin-1-ylmethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is O=c1[nH]cnc2[nH]cc(CN3CCCCC3)c12.
What is the InChIKey of 5-(piperidin-1-ylmethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is YPBUATXUTLIOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c17-12-10-9(6-13-11(10)14-8-15-12)7-16-4-2-1-3-5-16/h6,8H,1-5,7H2,(H2,13,14,15,17).
What are the key properties of 5-(piperidin-1-ylmethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
5-(piperidin-1-ylmethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 232.29 g/mol, XLogP of 1.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(piperidin-1-ylmethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135403635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).