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

C11H12N6O2 — CID 79106354

IUPAC1,3-dimethyl-8-(pyrrol-1-ylamino)-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(Nn3cccc3)nc2n(C)c1=O
InChIInChI=1S/C11H12N6O2/c1-15-8-7(9(18)16(2)11(15)19)12-10(13-8)14-17-5-3-4-6-17/h3-6H,1-2H3,(H2,12,13,14)
InChIKeySQRIHFNUKRSTIB-UHFFFAOYSA-N
MW260.26 g/mol
LogP-0.36
Rot. Bonds2

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

1,3-dimethyl-8-(pyrrol-1-ylamino)-7H-purine-2,6-dione (PubChem CID 79106354) has the molecular formula C11H12N6O2 and a molecular weight of 260.26 g/mol. Its IUPAC name is 1,3-dimethyl-8-(pyrrol-1-ylamino)-7H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-(pyrrol-1-ylamino)-7H-purine-2,6-dione
PubChem CID79106354
Molecular FormulaC11H12N6O2
Molecular Weight260.26 g/mol
Exact Mass260.10
IUPAC Name1,3-dimethyl-8-(pyrrol-1-ylamino)-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(Nn3cccc3)nc2n(C)c1=O
InChIInChI=1S/C11H12N6O2/c1-15-8-7(9(18)16(2)11(15)19)12-10(13-8)14-17-5-3-4-6-17/h3-6H,1-2H3,(H2,12,13,14)
InChIKeySQRIHFNUKRSTIB-UHFFFAOYSA-N
XLogP-0.36
TPSA89.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

8-(2,2-dimethylpropylamino)-1,3-dimethyl-7H-purine-2,6-dione
CID 61167628
8-[(2-chlorophenyl)methylamino]-1,3-dimethyl-7H-purine-2,6-dione
CID 1493329
8-(2-ethoxyethylamino)-1,3-dimethyl-7H-purine-2,6-dione
CID 43591219
1,3-dimethyl-8-(thiophen-2-ylmethylamino)-7H-purine-2,6-dione
CID 1493334
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
1,3-dimethyl-8-(3-methylpentan-2-ylamino)-7H-purine-2,6-dione
CID 61463587
8-[[(2S)-2-hydroxypropyl]amino]-1,3-dimethyl-7H-purine-2,6-dione
CID 6928527
8-[2-(dimethylamino)propylamino]-1,3-dimethyl-7H-purine-2,6-dione
CID 61043557
1,3-dimethyl-8-(pent-1-yn-3-ylamino)-7H-purine-2,6-dione
CID 106231256
8-[2-(furan-2-yl)ethylamino]-1,3-dimethyl-7H-purine-2,6-dione
CID 61023544

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-(pyrrol-1-ylamino)-7H-purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-(pyrrol-1-ylamino)-7H-purine-2,6-dione (CID 79106354) is 1,3-dimethyl-8-(pyrrol-1-ylamino)-7H-purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-(pyrrol-1-ylamino)-7H-purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-(pyrrol-1-ylamino)-7H-purine-2,6-dione is Cn1c(=O)c2[nH]c(Nn3cccc3)nc2n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-8-(pyrrol-1-ylamino)-7H-purine-2,6-dione?
The InChIKey is SQRIHFNUKRSTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6O2/c1-15-8-7(9(18)16(2)11(15)19)12-10(13-8)14-17-5-3-4-6-17/h3-6H,1-2H3,(H2,12,13,14).
What are the key properties of 1,3-dimethyl-8-(pyrrol-1-ylamino)-7H-purine-2,6-dione?
1,3-dimethyl-8-(pyrrol-1-ylamino)-7H-purine-2,6-dione has a molecular weight of 260.26 g/mol, XLogP of -0.36, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-(pyrrol-1-ylamino)-7H-purine-2,6-dione is sourced from PubChem (CID 79106354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).