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

C16H15N7O2 — CID 90719811

IUPAC3-[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]cyclobutan-1-one
SMILES[H]/N=C(\c1ccc2oc(N)nc2c1)c1c(N)ncnc1NC1CC(=O)C1
InChIInChI=1S/C16H15N7O2/c17-13(7-1-2-11-10(3-7)23-16(19)25-11)12-14(18)20-6-21-15(12)22-8-4-9(24)5-8/h1-3,6,8,17H,4-5H2,(H2,19,23)(H3,18,20,21,22)/b17-13+
InChIKeyXBCJCLVTLRNTRM-GHRIWEEISA-N
MW337.34 g/mol
LogP1.34
Rot. Bonds4

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

3-[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]cyclobutan-1-one (PubChem CID 90719811) has the molecular formula C16H15N7O2 and a molecular weight of 337.34 g/mol. Its IUPAC name is 3-[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]cyclobutan-1-one.

Molecular Properties

Compound Name3-[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]cyclobutan-1-one
PubChem CID90719811
Molecular FormulaC16H15N7O2
Molecular Weight337.34 g/mol
Exact Mass337.13
IUPAC Name3-[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]cyclobutan-1-one
SMILES[H]/N=C(\c1ccc2oc(N)nc2c1)c1c(N)ncnc1NC1CC(=O)C1
InChIInChI=1S/C16H15N7O2/c17-13(7-1-2-11-10(3-7)23-16(19)25-11)12-14(18)20-6-21-15(12)22-8-4-9(24)5-8/h1-3,6,8,17H,4-5H2,(H2,19,23)(H3,18,20,21,22)/b17-13+
InChIKeyXBCJCLVTLRNTRM-GHRIWEEISA-N
XLogP1.34
TPSA156.80 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-(2-amino-1,3-benzoxazole-5-carboximidoyl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine
CID 90763598
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-[4-[[6-amino-5-(2-amino-1-benzofuran-5-carboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 123457888
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
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
4-N-cyclopentyl-5-(2-methyl-1,3-benzothiazole-6-carboximidoyl)pyrimidine-4,6-diamine
CID 91258608
4-N-(2,3-dihydro-1H-inden-2-yl)-5-[4-fluoro-3-(methylamino)benzenecarboximidoyl]pyrimidine-4,6-diamine
CID 144832479
[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]-(4-carboxybutyl)azanium
CID 147541937
3-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-5-fluorophenol
CID 144832497
5-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-2-prop-2-enoxyphenol
CID 144832344
3-[4-amino-6-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidine-5-carboximidoyl]-5-fluorophenol
CID 144832280
4-[4-amino-6-[(1-methylpyrrolidin-3-yl)amino]pyrimidine-5-carboximidoyl]benzoic acid
CID 144819373

Frequently Asked Questions

What is the IUPAC name of 3-[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]cyclobutan-1-one?
The IUPAC name of 3-[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]cyclobutan-1-one (CID 90719811) is 3-[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]cyclobutan-1-one.
What is the SMILES notation for 3-[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]cyclobutan-1-one?
The canonical SMILES for 3-[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]cyclobutan-1-one is [H]/N=C(\c1ccc2oc(N)nc2c1)c1c(N)ncnc1NC1CC(=O)C1.
What is the InChIKey of 3-[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]cyclobutan-1-one?
The InChIKey is XBCJCLVTLRNTRM-GHRIWEEISA-N. The full InChI is InChI=1S/C16H15N7O2/c17-13(7-1-2-11-10(3-7)23-16(19)25-11)12-14(18)20-6-21-15(12)22-8-4-9(24)5-8/h1-3,6,8,17H,4-5H2,(H2,19,23)(H3,18,20,21,22)/b17-13+.
What are the key properties of 3-[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]cyclobutan-1-one?
3-[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]cyclobutan-1-one has a molecular weight of 337.34 g/mol, XLogP of 1.34, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]cyclobutan-1-one is sourced from PubChem (CID 90719811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).