(2,6-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone

C13H16N4O3S — CID 154744421

IUPAC(2,6-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone
SMILESCC1CN(C(=O)c2ncnc3[nH]ccc23)CC(C)S1(=O)=O
InChIInChI=1S/C13H16N4O3S/c1-8-5-17(6-9(2)21(8,19)20)13(18)11-10-3-4-14-12(10)16-7-15-11/h3-4,7-9H,5-6H2,1-2H3,(H,14,15,16)
InChIKeyHWSICYYNFMSMOO-UHFFFAOYSA-N
MW308.36 g/mol
LogP0.61
Rot. Bonds1

About (2,6-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone

(2,6-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone (PubChem CID 154744421) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is (2,6-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone.

Molecular Properties

Compound Name(2,6-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone
PubChem CID154744421
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name(2,6-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone
SMILESCC1CN(C(=O)c2ncnc3[nH]ccc23)CC(C)S1(=O)=O
InChIInChI=1S/C13H16N4O3S/c1-8-5-17(6-9(2)21(8,19)20)13(18)11-10-3-4-14-12(10)16-7-15-11/h3-4,7-9H,5-6H2,1-2H3,(H,14,15,16)
InChIKeyHWSICYYNFMSMOO-UHFFFAOYSA-N
XLogP0.61
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone?
The IUPAC name of (2,6-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone (CID 154744421) is (2,6-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone.
What is the SMILES notation for (2,6-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone?
The canonical SMILES for (2,6-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone is CC1CN(C(=O)c2ncnc3[nH]ccc23)CC(C)S1(=O)=O.
What is the InChIKey of (2,6-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone?
The InChIKey is HWSICYYNFMSMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-8-5-17(6-9(2)21(8,19)20)13(18)11-10-3-4-14-12(10)16-7-15-11/h3-4,7-9H,5-6H2,1-2H3,(H,14,15,16).
What are the key properties of (2,6-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone?
(2,6-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone has a molecular weight of 308.36 g/mol, XLogP of 0.61, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone is sourced from PubChem (CID 154744421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).