methyl 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-6-methylpyrimidine-2-carboxylate

C12H19N3O3S — CID 106158982

IUPACmethyl 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-6-methylpyrimidine-2-carboxylate
SMILESCOC(=O)c1nc(C)cc(NC(C)C(CO)SC)n1
InChIInChI=1S/C12H19N3O3S/c1-7-5-10(14-8(2)9(6-16)19-4)15-11(13-7)12(17)18-3/h5,8-9,16H,6H2,1-4H3,(H,13,14,15)
InChIKeyQACUVBXKSOGXPQ-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.10
Rot. Bonds6

About methyl 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-6-methylpyrimidine-2-carboxylate

methyl 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-6-methylpyrimidine-2-carboxylate (PubChem CID 106158982) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is methyl 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-6-methylpyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-6-methylpyrimidine-2-carboxylate
PubChem CID106158982
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Namemethyl 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-6-methylpyrimidine-2-carboxylate
SMILESCOC(=O)c1nc(C)cc(NC(C)C(CO)SC)n1
InChIInChI=1S/C12H19N3O3S/c1-7-5-10(14-8(2)9(6-16)19-4)15-11(13-7)12(17)18-3/h5,8-9,16H,6H2,1-4H3,(H,13,14,15)
InChIKeyQACUVBXKSOGXPQ-UHFFFAOYSA-N
XLogP1.10
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-6-methylpyrimidine-2-carboxylate with MolForge

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Related Compounds

3-[(2,6-dimethylpyrimidin-4-yl)amino]-2-methylsulfanylbutan-1-ol
CID 103819994
methyl 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-6-methylpyrimidine-2-carboxylate
CID 79249417
methyl 4-(1-hydroxybutan-2-ylamino)-6-methylpyrimidine-2-carboxylate
CID 66285830
methyl 2-[[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]amino]-6-methyl-3-nitropyridine-4-carboxylate
CID 124855776
methyl 4-methyl-6-(1-methylsulfonylpropan-2-ylamino)pyrimidine-2-carboxylate
CID 66286088
2-chloro-6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]pyridine-4-carboxylic acid
CID 114152086
3-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-2-methylsulfanylbutan-1-ol
CID 113239917
methyl 4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-6-methylpyrimidine-2-carboxylate
CID 66285245
methyl 4-methyl-6-(methylamino)pyrimidine-2-carboxylate
CID 66284805
methyl 4-(2-hydroxyethylamino)-6-methylpyrimidine-2-carboxylate
CID 66285824
6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylpyridine-3-carboxylic acid
CID 106161963
methyl 4-methyl-6-[(2-methyl-2-methylsulfanylpropyl)amino]pyrimidine-2-carboxylate
CID 113479026

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-6-methylpyrimidine-2-carboxylate?
The IUPAC name of methyl 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-6-methylpyrimidine-2-carboxylate (CID 106158982) is methyl 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-6-methylpyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-6-methylpyrimidine-2-carboxylate?
The canonical SMILES for methyl 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-6-methylpyrimidine-2-carboxylate is COC(=O)c1nc(C)cc(NC(C)C(CO)SC)n1.
What is the InChIKey of methyl 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-6-methylpyrimidine-2-carboxylate?
The InChIKey is QACUVBXKSOGXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-7-5-10(14-8(2)9(6-16)19-4)15-11(13-7)12(17)18-3/h5,8-9,16H,6H2,1-4H3,(H,13,14,15).
What are the key properties of methyl 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-6-methylpyrimidine-2-carboxylate?
methyl 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-6-methylpyrimidine-2-carboxylate has a molecular weight of 285.37 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-6-methylpyrimidine-2-carboxylate is sourced from PubChem (CID 106158982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).