N-ethyl-6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-7H-purin-2-amine

C12H18N6O2S — CID 102887635

IUPACN-ethyl-6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-7H-purin-2-amine
SMILESCCNc1nc(N2CCS(=O)(=O)CC2C)c2[nH]cnc2n1
InChIInChI=1S/C12H18N6O2S/c1-3-13-12-16-10-9(14-7-15-10)11(17-12)18-4-5-21(19,20)6-8(18)2/h7-8H,3-6H2,1-2H3,(H2,13,14,15,16,17)
InChIKeyBDXJXWUZEZJONY-UHFFFAOYSA-N
MW310.38 g/mol
LogP0.41
Rot. Bonds3

About N-ethyl-6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-7H-purin-2-amine

N-ethyl-6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-7H-purin-2-amine (PubChem CID 102887635) has the molecular formula C12H18N6O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is N-ethyl-6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-7H-purin-2-amine.

Molecular Properties

Compound NameN-ethyl-6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-7H-purin-2-amine
PubChem CID102887635
Molecular FormulaC12H18N6O2S
Molecular Weight310.38 g/mol
Exact Mass310.12
IUPAC NameN-ethyl-6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-7H-purin-2-amine
SMILESCCNc1nc(N2CCS(=O)(=O)CC2C)c2[nH]cnc2n1
InChIInChI=1S/C12H18N6O2S/c1-3-13-12-16-10-9(14-7-15-10)11(17-12)18-4-5-21(19,20)6-8(18)2/h7-8H,3-6H2,1-2H3,(H2,13,14,15,16,17)
InChIKeyBDXJXWUZEZJONY-UHFFFAOYSA-N
XLogP0.41
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-7H-purin-2-amine?
The IUPAC name of N-ethyl-6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-7H-purin-2-amine (CID 102887635) is N-ethyl-6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-7H-purin-2-amine.
What is the SMILES notation for N-ethyl-6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-7H-purin-2-amine?
The canonical SMILES for N-ethyl-6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-7H-purin-2-amine is CCNc1nc(N2CCS(=O)(=O)CC2C)c2[nH]cnc2n1.
What is the InChIKey of N-ethyl-6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-7H-purin-2-amine?
The InChIKey is BDXJXWUZEZJONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O2S/c1-3-13-12-16-10-9(14-7-15-10)11(17-12)18-4-5-21(19,20)6-8(18)2/h7-8H,3-6H2,1-2H3,(H2,13,14,15,16,17).
What are the key properties of N-ethyl-6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-7H-purin-2-amine?
N-ethyl-6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-7H-purin-2-amine has a molecular weight of 310.38 g/mol, XLogP of 0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-7H-purin-2-amine is sourced from PubChem (CID 102887635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).