2-amino-5-benzyl-3H-pyrrolo[3,2-d]pyrimidin-4-one

C13H12N4O — CID 135987485

IUPAC2-amino-5-benzyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESNc1nc2ccn(Cc3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C13H12N4O/c14-13-15-10-6-7-17(11(10)12(18)16-13)8-9-4-2-1-3-5-9/h1-7H,8H2,(H3,14,15,16,18)
InChIKeyGJYAZFJVQDPCHD-UHFFFAOYSA-N
MW240.27 g/mol
LogP1.36
Rot. Bonds2

About 2-amino-5-benzyl-3H-pyrrolo[3,2-d]pyrimidin-4-one

2-amino-5-benzyl-3H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 135987485) has the molecular formula C13H12N4O and a molecular weight of 240.27 g/mol. Its IUPAC name is 2-amino-5-benzyl-3H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-5-benzyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID135987485
Molecular FormulaC13H12N4O
Molecular Weight240.27 g/mol
Exact Mass240.10
IUPAC Name2-amino-5-benzyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESNc1nc2ccn(Cc3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C13H12N4O/c14-13-15-10-6-7-17(11(10)12(18)16-13)8-9-4-2-1-3-5-9/h1-7H,8H2,(H3,14,15,16,18)
InChIKeyGJYAZFJVQDPCHD-UHFFFAOYSA-N
XLogP1.36
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

9-Deazaguanine
CID 135461003
Peldesine
CID 135413525
8-[[(Phenylmethyl)amino]methyl]-1~{h}-Pyrido[3,4-D]pyrimidin-4-One
CID 135567116
3-methyl-2-[[(3R,5R)-1-methyl-5-phenyl-piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 154641364
2-amino-5-[(4-chlorophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 135749908
2-amino-5-[(4-bromophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 135749909
2-amino-6-methyl-5-[(4-nitrophenyl)methyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 135749910
3-methyl-2-[[(3~{R})-1-methylpiperidin-3-yl]amino]-5~{H}-pyrrolo[3,2-d]pyrimidin-4-one
CID 138105960
6-methyl-4-oxo-5-phenyl-3-(pyridin-2-ylmethyl)-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 947944
3-(cyanomethyl)-6-methyl-4-oxo-5-phenyl-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 948293
2-Amino-7-(3-trifluoromethyl-benzyl)-3,5-dihydro-pyrrolo[3,2-d]pyrimidin-4-one
CID 135400988
2-Amino-7-(3-methyl-benzyl)-3,5-dihydro-pyrrolo[3,2-d]pyrimidin-4-one
CID 135412717

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-benzyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-amino-5-benzyl-3H-pyrrolo[3,2-d]pyrimidin-4-one (CID 135987485) is 2-amino-5-benzyl-3H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-5-benzyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-5-benzyl-3H-pyrrolo[3,2-d]pyrimidin-4-one is Nc1nc2ccn(Cc3ccccc3)c2c(=O)[nH]1.
What is the InChIKey of 2-amino-5-benzyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is GJYAZFJVQDPCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O/c14-13-15-10-6-7-17(11(10)12(18)16-13)8-9-4-2-1-3-5-9/h1-7H,8H2,(H3,14,15,16,18).
What are the key properties of 2-amino-5-benzyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?
2-amino-5-benzyl-3H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 240.27 g/mol, XLogP of 1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-benzyl-3H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135987485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).