2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-N-(oxan-4-ylmethyl)butanamide

C17H28N4O2S — CID 71703973

IUPAC2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-N-(oxan-4-ylmethyl)butanamide
SMILESCSCCC(Nc1nc(C)cc(C)n1)C(=O)NCC1CCOCC1
InChIInChI=1S/C17H28N4O2S/c1-12-10-13(2)20-17(19-12)21-15(6-9-24-3)16(22)18-11-14-4-7-23-8-5-14/h10,14-15H,4-9,11H2,1-3H3,(H,18,22)(H,19,20,21)
InChIKeyMSYGYKJKDZKKGV-UHFFFAOYSA-N
MW352.50 g/mol
LogP2.17
Rot. Bonds8

About 2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-N-(oxan-4-ylmethyl)butanamide

2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-N-(oxan-4-ylmethyl)butanamide (PubChem CID 71703973) has the molecular formula C17H28N4O2S and a molecular weight of 352.50 g/mol. Its IUPAC name is 2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-N-(oxan-4-ylmethyl)butanamide.

Molecular Properties

Compound Name2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-N-(oxan-4-ylmethyl)butanamide
PubChem CID71703973
Molecular FormulaC17H28N4O2S
Molecular Weight352.50 g/mol
Exact Mass352.19
IUPAC Name2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-N-(oxan-4-ylmethyl)butanamide
SMILESCSCCC(Nc1nc(C)cc(C)n1)C(=O)NCC1CCOCC1
InChIInChI=1S/C17H28N4O2S/c1-12-10-13(2)20-17(19-12)21-15(6-9-24-3)16(22)18-11-14-4-7-23-8-5-14/h10,14-15H,4-9,11H2,1-3H3,(H,18,22)(H,19,20,21)
InChIKeyMSYGYKJKDZKKGV-UHFFFAOYSA-N
XLogP2.17
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-N-(oxan-4-ylmethyl)butanamide?
The IUPAC name of 2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-N-(oxan-4-ylmethyl)butanamide (CID 71703973) is 2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-N-(oxan-4-ylmethyl)butanamide.
What is the SMILES notation for 2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-N-(oxan-4-ylmethyl)butanamide?
The canonical SMILES for 2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-N-(oxan-4-ylmethyl)butanamide is CSCCC(Nc1nc(C)cc(C)n1)C(=O)NCC1CCOCC1.
What is the InChIKey of 2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-N-(oxan-4-ylmethyl)butanamide?
The InChIKey is MSYGYKJKDZKKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2S/c1-12-10-13(2)20-17(19-12)21-15(6-9-24-3)16(22)18-11-14-4-7-23-8-5-14/h10,14-15H,4-9,11H2,1-3H3,(H,18,22)(H,19,20,21).
What are the key properties of 2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-N-(oxan-4-ylmethyl)butanamide?
2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-N-(oxan-4-ylmethyl)butanamide has a molecular weight of 352.50 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-N-(oxan-4-ylmethyl)butanamide is sourced from PubChem (CID 71703973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).