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

C13H12N4O — CID 142732162

IUPAC2-amino-5-benzyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESNc1nc2[nH]cc(Cc3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C13H12N4O/c14-13-16-11-10(12(18)17-13)9(7-15-11)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H4,14,15,16,17,18)
InChIKeyKTMFLRQCZLUSIC-UHFFFAOYSA-N
MW240.27 g/mol
LogP1.42
Rot. Bonds2

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

2-amino-5-benzyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 142732162) has the molecular formula C13H12N4O and a molecular weight of 240.27 g/mol. Its IUPAC name is 2-amino-5-benzyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-5-benzyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
PubChem CID142732162
Molecular FormulaC13H12N4O
Molecular Weight240.27 g/mol
Exact Mass240.10
IUPAC Name2-amino-5-benzyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESNc1nc2[nH]cc(Cc3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C13H12N4O/c14-13-16-11-10(12(18)17-13)9(7-15-11)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H4,14,15,16,17,18)
InChIKeyKTMFLRQCZLUSIC-UHFFFAOYSA-N
XLogP1.42
TPSA87.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-5-[[3-(trifluoromethyl)phenyl]methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 142732159
2-amino-5-(aminomethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 135398563
(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl-(2-phenylsulfanylethyl)azanium
CID 163832052
2-amino-5-(benzyliminomethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 135617077
2-amino-5-[(iodoamino)methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 137316542
(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl-(3-oxo-3-phenylpropyl)azanium
CID 169060181
(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl-[2-(1-phenylcyclopropyl)ethyl]azanium
CID 169060184
5-[2-(4-acetylphenyl)ethyl]-2-amino-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;yttrium
CID 167680396
2-amino-5-(butylaminomethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 137066531
2-amino-5-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;hydrochloride
CID 165438335
2-amino-5-benzyl-4-methyl-1H-pyrimidin-6-one
CID 135469356
2-amino-7-[(4-iodophenyl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135500041

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-benzyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-amino-5-benzyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (CID 142732162) is 2-amino-5-benzyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-5-benzyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-5-benzyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is Nc1nc2[nH]cc(Cc3ccccc3)c2c(=O)[nH]1.
What is the InChIKey of 2-amino-5-benzyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is KTMFLRQCZLUSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O/c14-13-16-11-10(12(18)17-13)9(7-15-11)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H4,14,15,16,17,18).
What are the key properties of 2-amino-5-benzyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
2-amino-5-benzyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 240.27 g/mol, XLogP of 1.42, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-benzyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 142732162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).