2-amino-7-benzyl-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-4-one

C13H14N4O — CID 14955691

IUPAC2-amino-7-benzyl-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-4-one
SMILESNC1=NC2C(Cc3ccccc3)=CNC2C(=O)N1
InChIInChI=1S/C13H14N4O/c14-13-16-10-9(6-8-4-2-1-3-5-8)7-15-11(10)12(18)17-13/h1-5,7,10-11,15H,6H2,(H3,14,16,17,18)
InChIKeyKOYYLBYJCJEJKF-UHFFFAOYSA-N
MW242.28 g/mol
LogP-0.10
Rot. Bonds2

About 2-amino-7-benzyl-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-4-one

2-amino-7-benzyl-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 14955691) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 2-amino-7-benzyl-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-7-benzyl-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-4-one
PubChem CID14955691
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name2-amino-7-benzyl-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-4-one
SMILESNC1=NC2C(Cc3ccccc3)=CNC2C(=O)N1
InChIInChI=1S/C13H14N4O/c14-13-16-10-9(6-8-4-2-1-3-5-8)7-15-11(10)12(18)17-13/h1-5,7,10-11,15H,6H2,(H3,14,16,17,18)
InChIKeyKOYYLBYJCJEJKF-UHFFFAOYSA-N
XLogP-0.10
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-benzyl-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-amino-7-benzyl-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-4-one (CID 14955691) is 2-amino-7-benzyl-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-7-benzyl-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-7-benzyl-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-4-one is NC1=NC2C(Cc3ccccc3)=CNC2C(=O)N1.
What is the InChIKey of 2-amino-7-benzyl-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is KOYYLBYJCJEJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c14-13-16-10-9(6-8-4-2-1-3-5-8)7-15-11(10)12(18)17-13/h1-5,7,10-11,15H,6H2,(H3,14,16,17,18).
What are the key properties of 2-amino-7-benzyl-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-4-one?
2-amino-7-benzyl-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 242.28 g/mol, XLogP of -0.10, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-benzyl-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 14955691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).