methyl 2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoate

C15H25N3O2S — CID 65041220

IUPACmethyl 2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoate
SMILESCOC(=O)C(CCSc1nc(C)c(C)c(C)n1)NC(C)C
InChIInChI=1S/C15H25N3O2S/c1-9(2)16-13(14(19)20-6)7-8-21-15-17-11(4)10(3)12(5)18-15/h9,13,16H,7-8H2,1-6H3
InChIKeyTXKQEVIGCQQWBA-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.42
Rot. Bonds7

About methyl 2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoate

methyl 2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoate (PubChem CID 65041220) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is methyl 2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoate
PubChem CID65041220
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Namemethyl 2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoate
SMILESCOC(=O)C(CCSc1nc(C)c(C)c(C)n1)NC(C)C
InChIInChI=1S/C15H25N3O2S/c1-9(2)16-13(14(19)20-6)7-8-21-15-17-11(4)10(3)12(5)18-15/h9,13,16H,7-8H2,1-6H3
InChIKeyTXKQEVIGCQQWBA-UHFFFAOYSA-N
XLogP2.42
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 ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoate with MolForge

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Related Compounds

methyl 4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)butanoate
CID 63033462
2-amino-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanamide
CID 65043472
methyl 2-(propan-2-ylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanoate
CID 63033761
2-(cyclopropylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoic acid
CID 65043177
ethyl 4-(4-methoxyphenyl)sulfanyl-2-(propan-2-ylamino)butanoate
CID 63034141
methyl 4-amino-2-(propan-2-ylamino)butanoate
CID 105435859
methyl 4-hydroxy-2-(propan-2-ylamino)butanoate
CID 105436141
methyl 4-(3-bromophenyl)sulfanyl-2-(propan-2-ylamino)butanoate
CID 63033109
methyl 2-(methylamino)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate
CID 63033814
3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide
CID 60670957
methyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(propan-2-ylamino)butanoate
CID 63033609
methyl 4-methoxy-2-(propan-2-ylamino)butanoate
CID 63038753

Frequently Asked Questions

What is the IUPAC name of methyl 2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoate?
The IUPAC name of methyl 2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoate (CID 65041220) is methyl 2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoate.
What is the SMILES notation for methyl 2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoate?
The canonical SMILES for methyl 2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoate is COC(=O)C(CCSc1nc(C)c(C)c(C)n1)NC(C)C.
What is the InChIKey of methyl 2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoate?
The InChIKey is TXKQEVIGCQQWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-9(2)16-13(14(19)20-6)7-8-21-15-17-11(4)10(3)12(5)18-15/h9,13,16H,7-8H2,1-6H3.
What are the key properties of methyl 2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoate?
methyl 2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoate has a molecular weight of 311.45 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoate is sourced from PubChem (CID 65041220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).