1,3-dimethyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione

C15H22N6O2 — CID 706205

IUPAC1,3-dimethyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCNC2=NCCCCC2)n(C)c1=O
InChIInChI=1S/C15H22N6O2/c1-19-13-12(14(22)20(2)15(19)23)21(10-18-13)9-8-17-11-6-4-3-5-7-16-11/h10H,3-9H2,1-2H3,(H,16,17)
InChIKeyQDNUXYCWZSDOGV-UHFFFAOYSA-N
MW318.38 g/mol
LogP-0.00
Rot. Bonds3

About 1,3-dimethyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione

1,3-dimethyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione (PubChem CID 706205) has the molecular formula C15H22N6O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 1,3-dimethyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione
PubChem CID706205
Molecular FormulaC15H22N6O2
Molecular Weight318.38 g/mol
Exact Mass318.18
IUPAC Name1,3-dimethyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCNC2=NCCCCC2)n(C)c1=O
InChIInChI=1S/C15H22N6O2/c1-19-13-12(14(22)20(2)15(19)23)21(10-18-13)9-8-17-11-6-4-3-5-7-16-11/h10H,3-9H2,1-2H3,(H,16,17)
InChIKeyQDNUXYCWZSDOGV-UHFFFAOYSA-N
XLogP-0.00
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 5-0.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1,3-dimethyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione with MolForge

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Related Compounds

3-methyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione;hydrochloride
CID 126460105
1,3-dimethyl-7-[2-[(1-methyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)amino]ethyl]purine-2,6-dione
CID 6924214
1,3-dimethyl-7-[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethyl]purine-2,6-dione
CID 167796880
7-[2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]ethyl]-1,3-dimethylpurine-2,6-dione
CID 110175132
7-[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]ethyl]-1,3-dimethylpurine-2,6-dione
CID 4220528
1,3-dimethyl-7-(3-piperidin-1-ylpropyl)purine-2,6-dione
CID 110175958
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]acetamide
CID 122277346
1,3-dimethyl-7-[2-[3-(trifluoromethyl)anilino]ethyl]purine-2,6-dione
CID 24562265
1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione
CID 10634405
7-[2-(2,4-dibromoanilino)ethyl]-1,3-dimethylpurine-2,6-dione
CID 24583462
1,3-dimethyl-7-[2-[(1-methylazepan-2-ylidene)amino]ethyl]purine-2,6-dione
CID 705232
7-[2-(3-chloro-2-methylanilino)ethyl]-1,3-dimethylpurine-2,6-dione
CID 17395771

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione (CID 706205) is 1,3-dimethyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione is Cn1c(=O)c2c(ncn2CCNC2=NCCCCC2)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione?
The InChIKey is QDNUXYCWZSDOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O2/c1-19-13-12(14(22)20(2)15(19)23)21(10-18-13)9-8-17-11-6-4-3-5-7-16-11/h10H,3-9H2,1-2H3,(H,16,17).
What are the key properties of 1,3-dimethyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione?
1,3-dimethyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione has a molecular weight of 318.38 g/mol, XLogP of -0.00, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione is sourced from PubChem (CID 706205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).