[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]-(4-carboxybutyl)azanium

C17H20N7O3+ — CID 147541937

IUPAC[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]-(4-carboxybutyl)azanium
SMILES[H]/N=C(\c1ccc2oc(N)nc2c1)c1c(N)ncnc1[NH2+]CCCCC(=O)O
InChIInChI=1S/C17H19N7O3/c18-14(9-4-5-11-10(7-9)24-17(20)27-11)13-15(19)22-8-23-16(13)21-6-2-1-3-12(25)26/h4-5,7-8,18H,1-3,6H2,(H2,20,24)(H,25,26)(H3,19,21,22,23)/p+1/b18-14+
InChIKeyFPBYZCHQEJNASU-NBVRZTHBSA-O
MW370.39 g/mol
LogP0.65
Rot. Bonds8

About [6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]-(4-carboxybutyl)azanium

[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]-(4-carboxybutyl)azanium (PubChem CID 147541937) has the molecular formula C17H20N7O3+ and a molecular weight of 370.39 g/mol. Its IUPAC name is [6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]-(4-carboxybutyl)azanium.

Molecular Properties

Compound Name[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]-(4-carboxybutyl)azanium
PubChem CID147541937
Molecular FormulaC17H20N7O3+
Molecular Weight370.39 g/mol
Exact Mass370.16
IUPAC Name[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]-(4-carboxybutyl)azanium
SMILES[H]/N=C(\c1ccc2oc(N)nc2c1)c1c(N)ncnc1[NH2+]CCCCC(=O)O
InChIInChI=1S/C17H19N7O3/c18-14(9-4-5-11-10(7-9)24-17(20)27-11)13-15(19)22-8-23-16(13)21-6-2-1-3-12(25)26/h4-5,7-8,18H,1-3,6H2,(H2,20,24)(H,25,26)(H3,19,21,22,23)/p+1/b18-14+
InChIKeyFPBYZCHQEJNASU-NBVRZTHBSA-O
XLogP0.65
TPSA181.61 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 50.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]-(4-carboxybutyl)azanium with MolForge

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Launch Full Analysis

Related Compounds

3-[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]cyclobutan-1-one
CID 90719811
N-[4-[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]butyl]-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanamide
CID 170107372
5-(2-amino-1,3-benzoxazole-5-carboximidoyl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine
CID 90763598
6-[[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]methyl]-3,4-dihydro-1H-2-benzoborinine-2-carbonitrile
CID 142467802
3-[[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]methyl]-2-cyclopropyl-8-methylisoquinolin-1-one
CID 144620354
1-(2-amino-1,3-benzoxazol-5-yl)propan-1-one
CID 15750383
[6-amino-5-(2-cyclopropyloxyquinoline-6-carboximidoyl)pyrimidin-4-yl]-[(3-methyloxetan-3-yl)methyl]azanium
CID 145130115
[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]ethyl]azanium
CID 143651373
3-[2-[2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethoxy]ethoxy]propanoic acid
CID 175668630
1-[4-[[6-amino-5-(2-amino-1-benzofuran-5-carboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 123457888
4-[(2-propan-2-yl-1,3-benzoxazol-5-yl)oxy]butanoic acid
CID 117098155
(Z)-2-amino-4-(2-amino-1,3-benzoxazol-5-yl)but-2-enoic acid
CID 155758856

Frequently Asked Questions

What is the IUPAC name of [6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]-(4-carboxybutyl)azanium?
The IUPAC name of [6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]-(4-carboxybutyl)azanium (CID 147541937) is [6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]-(4-carboxybutyl)azanium.
What is the SMILES notation for [6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]-(4-carboxybutyl)azanium?
The canonical SMILES for [6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]-(4-carboxybutyl)azanium is [H]/N=C(\c1ccc2oc(N)nc2c1)c1c(N)ncnc1[NH2+]CCCCC(=O)O.
What is the InChIKey of [6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]-(4-carboxybutyl)azanium?
The InChIKey is FPBYZCHQEJNASU-NBVRZTHBSA-O. The full InChI is InChI=1S/C17H19N7O3/c18-14(9-4-5-11-10(7-9)24-17(20)27-11)13-15(19)22-8-23-16(13)21-6-2-1-3-12(25)26/h4-5,7-8,18H,1-3,6H2,(H2,20,24)(H,25,26)(H3,19,21,22,23)/p+1/b18-14+.
What are the key properties of [6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]-(4-carboxybutyl)azanium?
[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]-(4-carboxybutyl)azanium has a molecular weight of 370.39 g/mol, XLogP of 0.65, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]-(4-carboxybutyl)azanium is sourced from PubChem (CID 147541937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).