N-(4,6-dimethoxy-2-thiomorpholin-4-ylpyrimidin-5-yl)-3,3-dimethylbutanamide

C16H26N4O3S — CID 122191179

IUPACN-(4,6-dimethoxy-2-thiomorpholin-4-ylpyrimidin-5-yl)-3,3-dimethylbutanamide
SMILESCOc1nc(N2CCSCC2)nc(OC)c1NC(=O)CC(C)(C)C
InChIInChI=1S/C16H26N4O3S/c1-16(2,3)10-11(21)17-12-13(22-4)18-15(19-14(12)23-5)20-6-8-24-9-7-20/h6-10H2,1-5H3,(H,17,21)
InChIKeyUBTKKUCKSIXDJB-UHFFFAOYSA-N
MW354.48 g/mol
LogP2.42
Rot. Bonds5

About N-(4,6-dimethoxy-2-thiomorpholin-4-ylpyrimidin-5-yl)-3,3-dimethylbutanamide

N-(4,6-dimethoxy-2-thiomorpholin-4-ylpyrimidin-5-yl)-3,3-dimethylbutanamide (PubChem CID 122191179) has the molecular formula C16H26N4O3S and a molecular weight of 354.48 g/mol. Its IUPAC name is N-(4,6-dimethoxy-2-thiomorpholin-4-ylpyrimidin-5-yl)-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-(4,6-dimethoxy-2-thiomorpholin-4-ylpyrimidin-5-yl)-3,3-dimethylbutanamide
PubChem CID122191179
Molecular FormulaC16H26N4O3S
Molecular Weight354.48 g/mol
Exact Mass354.17
IUPAC NameN-(4,6-dimethoxy-2-thiomorpholin-4-ylpyrimidin-5-yl)-3,3-dimethylbutanamide
SMILESCOc1nc(N2CCSCC2)nc(OC)c1NC(=O)CC(C)(C)C
InChIInChI=1S/C16H26N4O3S/c1-16(2,3)10-11(21)17-12-13(22-4)18-15(19-14(12)23-5)20-6-8-24-9-7-20/h6-10H2,1-5H3,(H,17,21)
InChIKeyUBTKKUCKSIXDJB-UHFFFAOYSA-N
XLogP2.42
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethoxy-2-thiomorpholin-4-ylpyrimidin-5-yl)-3,3-dimethylbutanamide?
The IUPAC name of N-(4,6-dimethoxy-2-thiomorpholin-4-ylpyrimidin-5-yl)-3,3-dimethylbutanamide (CID 122191179) is N-(4,6-dimethoxy-2-thiomorpholin-4-ylpyrimidin-5-yl)-3,3-dimethylbutanamide.
What is the SMILES notation for N-(4,6-dimethoxy-2-thiomorpholin-4-ylpyrimidin-5-yl)-3,3-dimethylbutanamide?
The canonical SMILES for N-(4,6-dimethoxy-2-thiomorpholin-4-ylpyrimidin-5-yl)-3,3-dimethylbutanamide is COc1nc(N2CCSCC2)nc(OC)c1NC(=O)CC(C)(C)C.
What is the InChIKey of N-(4,6-dimethoxy-2-thiomorpholin-4-ylpyrimidin-5-yl)-3,3-dimethylbutanamide?
The InChIKey is UBTKKUCKSIXDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3S/c1-16(2,3)10-11(21)17-12-13(22-4)18-15(19-14(12)23-5)20-6-8-24-9-7-20/h6-10H2,1-5H3,(H,17,21).
What are the key properties of N-(4,6-dimethoxy-2-thiomorpholin-4-ylpyrimidin-5-yl)-3,3-dimethylbutanamide?
N-(4,6-dimethoxy-2-thiomorpholin-4-ylpyrimidin-5-yl)-3,3-dimethylbutanamide has a molecular weight of 354.48 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethoxy-2-thiomorpholin-4-ylpyrimidin-5-yl)-3,3-dimethylbutanamide is sourced from PubChem (CID 122191179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).