8-(2-methyl-1,3-thiazol-4-yl)-3-propyl-7H-purine-2,6-dione

C12H13N5O2S — CID 115925487

IUPAC8-(2-methyl-1,3-thiazol-4-yl)-3-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)[nH]c(=O)c2[nH]c(-c3csc(C)n3)nc21
InChIInChI=1S/C12H13N5O2S/c1-3-4-17-10-8(11(18)16-12(17)19)14-9(15-10)7-5-20-6(2)13-7/h5H,3-4H2,1-2H3,(H,14,15)(H,16,18,19)
InChIKeyLRTGBALDBHPAMH-UHFFFAOYSA-N
MW291.34 g/mol
LogP1.25
Rot. Bonds3

About 8-(2-methyl-1,3-thiazol-4-yl)-3-propyl-7H-purine-2,6-dione

8-(2-methyl-1,3-thiazol-4-yl)-3-propyl-7H-purine-2,6-dione (PubChem CID 115925487) has the molecular formula C12H13N5O2S and a molecular weight of 291.34 g/mol. Its IUPAC name is 8-(2-methyl-1,3-thiazol-4-yl)-3-propyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(2-methyl-1,3-thiazol-4-yl)-3-propyl-7H-purine-2,6-dione
PubChem CID115925487
Molecular FormulaC12H13N5O2S
Molecular Weight291.34 g/mol
Exact Mass291.08
IUPAC Name8-(2-methyl-1,3-thiazol-4-yl)-3-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)[nH]c(=O)c2[nH]c(-c3csc(C)n3)nc21
InChIInChI=1S/C12H13N5O2S/c1-3-4-17-10-8(11(18)16-12(17)19)14-9(15-10)7-5-20-6(2)13-7/h5H,3-4H2,1-2H3,(H,14,15)(H,16,18,19)
InChIKeyLRTGBALDBHPAMH-UHFFFAOYSA-N
XLogP1.25
TPSA96.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

8-(1-methylpyrazol-3-yl)-3-propyl-7H-purine-2,6-dione
CID 136785876
8-(3-ethylthiophen-2-yl)-3-propyl-7H-purine-2,6-dione
CID 115925490
8-(4-chlorophenyl)-3-propyl-7H-purine-2,6-dione
CID 91980635
8-(3-methoxythiophen-2-yl)-3-propyl-7H-purine-2,6-dione
CID 115925521
8-(3-methyl-2-pyridinyl)-3-propyl-7H-purine-2,6-dione
CID 115925509
8-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-3-propyl-7H-purine-2,6-dione
CID 167939861
3-ethyl-8-(4-methylthiophen-3-yl)-7H-purine-2,6-dione
CID 112568950
8-(1-aminoethyl)-3-propyl-7H-purine-2,6-dione
CID 82465287
8-(2-hydroxyethylamino)-3-propyl-7H-purine-2,6-dione
CID 82465307
8-[1-(oxolan-3-ylmethyl)triazol-4-yl]-3-propyl-7H-purine-2,6-dione
CID 167883001
3-ethyl-8-(1,2-oxazol-3-yl)-7H-purine-2,6-dione
CID 136926833
8-(3-hydroxypropylamino)-3-propyl-7H-purine-2,6-dione
CID 82465308

Frequently Asked Questions

What is the IUPAC name of 8-(2-methyl-1,3-thiazol-4-yl)-3-propyl-7H-purine-2,6-dione?
The IUPAC name of 8-(2-methyl-1,3-thiazol-4-yl)-3-propyl-7H-purine-2,6-dione (CID 115925487) is 8-(2-methyl-1,3-thiazol-4-yl)-3-propyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(2-methyl-1,3-thiazol-4-yl)-3-propyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(2-methyl-1,3-thiazol-4-yl)-3-propyl-7H-purine-2,6-dione is CCCn1c(=O)[nH]c(=O)c2[nH]c(-c3csc(C)n3)nc21.
What is the InChIKey of 8-(2-methyl-1,3-thiazol-4-yl)-3-propyl-7H-purine-2,6-dione?
The InChIKey is LRTGBALDBHPAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2S/c1-3-4-17-10-8(11(18)16-12(17)19)14-9(15-10)7-5-20-6(2)13-7/h5H,3-4H2,1-2H3,(H,14,15)(H,16,18,19).
What are the key properties of 8-(2-methyl-1,3-thiazol-4-yl)-3-propyl-7H-purine-2,6-dione?
8-(2-methyl-1,3-thiazol-4-yl)-3-propyl-7H-purine-2,6-dione has a molecular weight of 291.34 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methyl-1,3-thiazol-4-yl)-3-propyl-7H-purine-2,6-dione is sourced from PubChem (CID 115925487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).