(2S)-N-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanamide

C18H30N4O2S — CID 97264368

IUPAC(2S)-N-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](Nc1nc(C)cc(C)n1)C(=O)N[C@H]1CCOC(C)(C)C1
InChIInChI=1S/C18H30N4O2S/c1-12-10-13(2)20-17(19-12)22-15(7-9-25-5)16(23)21-14-6-8-24-18(3,4)11-14/h10,14-15H,6-9,11H2,1-5H3,(H,21,23)(H,19,20,22)/t14-,15-/m0/s1
InChIKeyLJVMIKFTEPHSPB-GJZGRUSLSA-N
MW366.53 g/mol
LogP2.70
Rot. Bonds7

About (2S)-N-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanamide

(2S)-N-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanamide (PubChem CID 97264368) has the molecular formula C18H30N4O2S and a molecular weight of 366.53 g/mol. Its IUPAC name is (2S)-N-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanamide
PubChem CID97264368
Molecular FormulaC18H30N4O2S
Molecular Weight366.53 g/mol
Exact Mass366.21
IUPAC Name(2S)-N-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](Nc1nc(C)cc(C)n1)C(=O)N[C@H]1CCOC(C)(C)C1
InChIInChI=1S/C18H30N4O2S/c1-12-10-13(2)20-17(19-12)22-15(7-9-25-5)16(23)21-14-6-8-24-18(3,4)11-14/h10,14-15H,6-9,11H2,1-5H3,(H,21,23)(H,19,20,22)/t14-,15-/m0/s1
InChIKeyLJVMIKFTEPHSPB-GJZGRUSLSA-N
XLogP2.70
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopentyl-2-((4,6-dimethylpyrimidin-2-yl)amino)-4-(methylthio)butanamide
CID 71703934
2-((4,6-dimethylpyrimidin-2-yl)amino)-4-(methylthio)-N-((tetrahydro-2H-pyran-4-yl)methyl)butanamide
CID 71703973
N-cyclopropyl-2-((4,6-dimethylpyrimidin-2-yl)amino)-4-(methylthio)butanamide
CID 71705357
N-(3-cyclohexyloxypropyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 31719570
2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-methylamino]-N-(3-methoxypropyl)acetamide
CID 53554035
2-[4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 55428345
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(3-methyl-2-morpholin-4-ylbutyl)acetamide
CID 55634242
2-[[2-(4,6-Dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylbutanamide
CID 56783096
2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N,4-dimethylpentanamide
CID 60484809
2-((4,6-dimethylpyrimidin-2-yl)amino)-N-isobutyl-4-(methylthio)butanamide
CID 71701133
2-((4,6-dimethylpyrimidin-2-yl)amino)-N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)acetamide
CID 71701214
2-((4,6-dimethylpyrimidin-2-yl)amino)-N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-4-(methylthio)butanamide
CID 71703249

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-N-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanamide (CID 97264368) is (2S)-N-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-N-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-N-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanamide is CSCC[C@H](Nc1nc(C)cc(C)n1)C(=O)N[C@H]1CCOC(C)(C)C1.
What is the InChIKey of (2S)-N-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanamide?
The InChIKey is LJVMIKFTEPHSPB-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H30N4O2S/c1-12-10-13(2)20-17(19-12)22-15(7-9-25-5)16(23)21-14-6-8-24-18(3,4)11-14/h10,14-15H,6-9,11H2,1-5H3,(H,21,23)(H,19,20,22)/t14-,15-/m0/s1.
What are the key properties of (2S)-N-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanamide?
(2S)-N-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanamide has a molecular weight of 366.53 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanamide is sourced from PubChem (CID 97264368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).