ethyl 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(methylamino)pentanoate

C15H25N3O2S — CID 64703913

IUPACethyl 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(methylamino)pentanoate
SMILESCCOC(=O)C(C)(CC(C)Sc1nc(C)cc(C)n1)NC
InChIInChI=1S/C15H25N3O2S/c1-7-20-13(19)15(5,16-6)9-12(4)21-14-17-10(2)8-11(3)18-14/h8,12,16H,7,9H2,1-6H3
InChIKeyCVWQVOFDSPPKSV-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.51
Rot. Bonds7

About ethyl 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(methylamino)pentanoate

ethyl 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(methylamino)pentanoate (PubChem CID 64703913) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is ethyl 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(methylamino)pentanoate.

Molecular Properties

Compound Nameethyl 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(methylamino)pentanoate
PubChem CID64703913
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Nameethyl 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(methylamino)pentanoate
SMILESCCOC(=O)C(C)(CC(C)Sc1nc(C)cc(C)n1)NC
InChIInChI=1S/C15H25N3O2S/c1-7-20-13(19)15(5,16-6)9-12(4)21-14-17-10(2)8-11(3)18-14/h8,12,16H,7,9H2,1-6H3
InChIKeyCVWQVOFDSPPKSV-UHFFFAOYSA-N
XLogP2.51
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(methylamino)pentanoate
CID 64709541
ethyl 4-(4-bromophenyl)sulfanyl-2-methyl-2-(methylamino)pentanoate
CID 64710615
4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid
CID 64703316
2-amino-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpentanoic acid
CID 64705505
ethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanoate
CID 64703746
ethyl 2-methyl-2-(methylamino)-4-(oxetan-3-ylsulfanyl)pentanoate
CID 79326786
ethyl 2-methyl-2-(methylamino)-4-(2-methylpropylsulfanyl)pentanoate
CID 64712158
ethyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(ethylamino)-2-methylpentanoate
CID 64704319
ethyl 4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate
CID 114791815
methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoate
CID 4992492
ethyl 4-ethoxy-2-methyl-2-(methylamino)pentanoate
CID 64706802
ethyl 4-(cyclopentylmethylsulfanyl)-2-methyl-2-(methylamino)pentanoate
CID 64704550

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(methylamino)pentanoate?
The IUPAC name of ethyl 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(methylamino)pentanoate (CID 64703913) is ethyl 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(methylamino)pentanoate.
What is the SMILES notation for ethyl 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(methylamino)pentanoate?
The canonical SMILES for ethyl 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(methylamino)pentanoate is CCOC(=O)C(C)(CC(C)Sc1nc(C)cc(C)n1)NC.
What is the InChIKey of ethyl 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(methylamino)pentanoate?
The InChIKey is CVWQVOFDSPPKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-7-20-13(19)15(5,16-6)9-12(4)21-14-17-10(2)8-11(3)18-14/h8,12,16H,7,9H2,1-6H3.
What are the key properties of ethyl 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(methylamino)pentanoate?
ethyl 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(methylamino)pentanoate has a molecular weight of 311.45 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(methylamino)pentanoate is sourced from PubChem (CID 64703913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).