1,3-dimethyl-8-(pent-1-yn-3-ylamino)-7H-purine-2,6-dione

C12H15N5O2 — CID 106231256

IUPAC1,3-dimethyl-8-(pent-1-yn-3-ylamino)-7H-purine-2,6-dione
SMILESC#CC(CC)Nc1nc2c([nH]1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C12H15N5O2/c1-5-7(6-2)13-11-14-8-9(15-11)16(3)12(19)17(4)10(8)18/h1,7H,6H2,2-4H3,(H2,13,14,15)
InChIKeyDAVOTUSFTCQJCY-UHFFFAOYSA-N
MW261.28 g/mol
LogP-0.22
Rot. Bonds3

About 1,3-dimethyl-8-(pent-1-yn-3-ylamino)-7H-purine-2,6-dione

1,3-dimethyl-8-(pent-1-yn-3-ylamino)-7H-purine-2,6-dione (PubChem CID 106231256) has the molecular formula C12H15N5O2 and a molecular weight of 261.28 g/mol. Its IUPAC name is 1,3-dimethyl-8-(pent-1-yn-3-ylamino)-7H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-(pent-1-yn-3-ylamino)-7H-purine-2,6-dione
PubChem CID106231256
Molecular FormulaC12H15N5O2
Molecular Weight261.28 g/mol
Exact Mass261.12
IUPAC Name1,3-dimethyl-8-(pent-1-yn-3-ylamino)-7H-purine-2,6-dione
SMILESC#CC(CC)Nc1nc2c([nH]1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C12H15N5O2/c1-5-7(6-2)13-11-14-8-9(15-11)16(3)12(19)17(4)10(8)18/h1,7H,6H2,2-4H3,(H2,13,14,15)
InChIKeyDAVOTUSFTCQJCY-UHFFFAOYSA-N
XLogP-0.22
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-8-(3-methylpentan-2-ylamino)-7H-purine-2,6-dione
CID 61463587
8-[2-(dimethylamino)propylamino]-1,3-dimethyl-7H-purine-2,6-dione
CID 61043557
8-(2,2-dimethylpropylamino)-1,3-dimethyl-7H-purine-2,6-dione
CID 61167628
8-[[(2S)-2-hydroxypropyl]amino]-1,3-dimethyl-7H-purine-2,6-dione
CID 6928527
8-[1-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-1,3-dimethyl-7H-purine-2,6-dione
CID 3056912
8-(2-ethoxyethylamino)-1,3-dimethyl-7H-purine-2,6-dione
CID 43591219
8-(1-aminopropyl)-1,3-dimethyl-7H-purine-2,6-dione
CID 11776306
1,3-dimethyl-8-(pyrrol-1-ylamino)-7H-purine-2,6-dione
CID 79106354
8-(5-aminopentylamino)-1,3-dimethyl-7H-purine-2,6-dione
CID 107323631
8-(4-ethoxyanilino)-1,3-dimethyl-7H-purine-2,6-dione
CID 944831
1,3-dimethyl-8-(pyridin-4-ylmethylamino)-7H-purine-2,6-dione
CID 30049858
1,3-dimethyl-8-[(1-methylcyclopentyl)amino]-7H-purine-2,6-dione
CID 61369080

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-(pent-1-yn-3-ylamino)-7H-purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-(pent-1-yn-3-ylamino)-7H-purine-2,6-dione (CID 106231256) is 1,3-dimethyl-8-(pent-1-yn-3-ylamino)-7H-purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-(pent-1-yn-3-ylamino)-7H-purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-(pent-1-yn-3-ylamino)-7H-purine-2,6-dione is C#CC(CC)Nc1nc2c([nH]1)c(=O)n(C)c(=O)n2C.
What is the InChIKey of 1,3-dimethyl-8-(pent-1-yn-3-ylamino)-7H-purine-2,6-dione?
The InChIKey is DAVOTUSFTCQJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c1-5-7(6-2)13-11-14-8-9(15-11)16(3)12(19)17(4)10(8)18/h1,7H,6H2,2-4H3,(H2,13,14,15).
What are the key properties of 1,3-dimethyl-8-(pent-1-yn-3-ylamino)-7H-purine-2,6-dione?
1,3-dimethyl-8-(pent-1-yn-3-ylamino)-7H-purine-2,6-dione has a molecular weight of 261.28 g/mol, XLogP of -0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-(pent-1-yn-3-ylamino)-7H-purine-2,6-dione is sourced from PubChem (CID 106231256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).