8-(butan-2-ylamino)-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione

C14H22N5O2+ — CID 78204419

IUPAC8-(butan-2-ylamino)-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione
SMILESC=CC[N+]1=C(NC(C)CC)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C14H21N5O2/c1-6-8-19-10-11(16-13(19)15-9(3)7-2)17(4)14(21)18(5)12(10)20/h6,9-10H,1,7-8H2,2-5H3/p+1
InChIKeyLONFCDIVEDASEB-UHFFFAOYSA-O
MW292.36 g/mol
LogP0.23
Rot. Bonds4

About 8-(butan-2-ylamino)-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione

8-(butan-2-ylamino)-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione (PubChem CID 78204419) has the molecular formula C14H22N5O2+ and a molecular weight of 292.36 g/mol. Its IUPAC name is 8-(butan-2-ylamino)-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-(butan-2-ylamino)-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione
PubChem CID78204419
Molecular FormulaC14H22N5O2+
Molecular Weight292.36 g/mol
Exact Mass292.18
IUPAC Name8-(butan-2-ylamino)-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione
SMILESC=CC[N+]1=C(NC(C)CC)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C14H21N5O2/c1-6-8-19-10-11(16-13(19)15-9(3)7-2)17(4)14(21)18(5)12(10)20/h6,9-10H,1,7-8H2,2-5H3/p+1
InChIKeyLONFCDIVEDASEB-UHFFFAOYSA-O
XLogP0.23
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

8-(butan-2-ylamino)-7-[(2-chlorophenyl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78212932
1,3-dimethyl-8-[(2E)-2-(1-phenylethylidene)hydrazinyl]-7-prop-2-enyl-5H-purin-7-ium-2,6-dione
CID 167997561
7-(2,3-dihydroxypropyl)-8-hydrazinyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78227579
1,3-dimethyl-7-(2-methylpropyl)-8-(3-propan-2-yloxypropylamino)-5H-purin-7-ium-2,6-dione
CID 73327311
N-ethyl-2-[8-(ethylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide
CID 74776569
8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione
CID 75689041
1,3-dimethyl-7-(3-methylbutyl)-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 78295938
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(methylamino)-5H-purin-7-ium-2,6-dione
CID 78208112
8-bromo-1,3-dimethyl-7-propyl-5H-purin-7-ium-2,6-dione
CID 78203575
8-(hydroxymethyl)-1,3-dimethyl-7-(3-oxobutyl)-5H-purin-7-ium-2,6-dione
CID 75608984
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylbutylamino)-5H-purin-7-ium-2,6-dione
CID 78333660
8-(ethylamino)-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione
CID 78204650

Frequently Asked Questions

What is the IUPAC name of 8-(butan-2-ylamino)-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-(butan-2-ylamino)-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione (CID 78204419) is 8-(butan-2-ylamino)-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-(butan-2-ylamino)-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-(butan-2-ylamino)-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione is C=CC[N+]1=C(NC(C)CC)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 8-(butan-2-ylamino)-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione?
The InChIKey is LONFCDIVEDASEB-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H21N5O2/c1-6-8-19-10-11(16-13(19)15-9(3)7-2)17(4)14(21)18(5)12(10)20/h6,9-10H,1,7-8H2,2-5H3/p+1.
What are the key properties of 8-(butan-2-ylamino)-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione?
8-(butan-2-ylamino)-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione has a molecular weight of 292.36 g/mol, XLogP of 0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(butan-2-ylamino)-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 78204419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).