(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl-[2-(1-phenylcyclopropyl)ethyl]azanium

C18H22N5O+ — CID 169060184

IUPAC(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl-[2-(1-phenylcyclopropyl)ethyl]azanium
SMILESNc1nc2[nH]cc(C[NH2+]CCC3(c4ccccc4)CC3)c2c(=O)[nH]1
InChIInChI=1S/C18H21N5O/c19-17-22-15-14(16(24)23-17)12(11-21-15)10-20-9-8-18(6-7-18)13-4-2-1-3-5-13/h1-5,11,20H,6-10H2,(H4,19,21,22,23,24)/p+1
InChIKeyOLJVLNLZHSSLEJ-UHFFFAOYSA-O
MW324.41 g/mol
LogP1.02
Rot. Bonds6

About (2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl-[2-(1-phenylcyclopropyl)ethyl]azanium

(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl-[2-(1-phenylcyclopropyl)ethyl]azanium (PubChem CID 169060184) has the molecular formula C18H22N5O+ and a molecular weight of 324.41 g/mol. Its IUPAC name is (2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl-[2-(1-phenylcyclopropyl)ethyl]azanium.

Molecular Properties

Compound Name(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl-[2-(1-phenylcyclopropyl)ethyl]azanium
PubChem CID169060184
Molecular FormulaC18H22N5O+
Molecular Weight324.41 g/mol
Exact Mass324.18
IUPAC Name(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl-[2-(1-phenylcyclopropyl)ethyl]azanium
SMILESNc1nc2[nH]cc(C[NH2+]CCC3(c4ccccc4)CC3)c2c(=O)[nH]1
InChIInChI=1S/C18H21N5O/c19-17-22-15-14(16(24)23-17)12(11-21-15)10-20-9-8-18(6-7-18)13-4-2-1-3-5-13/h1-5,11,20H,6-10H2,(H4,19,21,22,23,24)/p+1
InChIKeyOLJVLNLZHSSLEJ-UHFFFAOYSA-O
XLogP1.02
TPSA104.17 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl-(2-phenylsulfanylethyl)azanium
CID 163832052
(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl-(3-oxo-3-phenylpropyl)azanium
CID 169060181
2-amino-5-benzyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 142732162
2-amino-5-[(iodoamino)methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 137316542
2-amino-5-(butylaminomethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 137066531
2-amino-5-(benzyliminomethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 135617077
2-amino-5-(aminomethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole
CID 142296977
5-[2-(4-acetylphenyl)ethyl]-2-amino-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;yttrium
CID 167680396
2-amino-5-(aminomethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;cyclopent-3-ene-1,2-diol
CID 153340006
2-amino-5-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;hydrochloride
CID 165438335
2-amino-5-[(3,4,5-trimethoxy-N-methylanilino)methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 135476159
CID 154730508
CID 154730508

Frequently Asked Questions

What is the IUPAC name of (2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl-[2-(1-phenylcyclopropyl)ethyl]azanium?
The IUPAC name of (2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl-[2-(1-phenylcyclopropyl)ethyl]azanium (CID 169060184) is (2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl-[2-(1-phenylcyclopropyl)ethyl]azanium.
What is the SMILES notation for (2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl-[2-(1-phenylcyclopropyl)ethyl]azanium?
The canonical SMILES for (2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl-[2-(1-phenylcyclopropyl)ethyl]azanium is Nc1nc2[nH]cc(C[NH2+]CCC3(c4ccccc4)CC3)c2c(=O)[nH]1.
What is the InChIKey of (2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl-[2-(1-phenylcyclopropyl)ethyl]azanium?
The InChIKey is OLJVLNLZHSSLEJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21N5O/c19-17-22-15-14(16(24)23-17)12(11-21-15)10-20-9-8-18(6-7-18)13-4-2-1-3-5-13/h1-5,11,20H,6-10H2,(H4,19,21,22,23,24)/p+1.
What are the key properties of (2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl-[2-(1-phenylcyclopropyl)ethyl]azanium?
(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl-[2-(1-phenylcyclopropyl)ethyl]azanium has a molecular weight of 324.41 g/mol, XLogP of 1.02, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl-[2-(1-phenylcyclopropyl)ethyl]azanium is sourced from PubChem (CID 169060184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).