ethyl 4-methyl-2-(3-methylsulfinylbutylamino)pyrimidine-5-carboxylate

C13H21N3O3S — CID 115967587

IUPACethyl 4-methyl-2-(3-methylsulfinylbutylamino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NCCC(C)S(C)=O)nc1C
InChIInChI=1S/C13H21N3O3S/c1-5-19-12(17)11-8-15-13(16-10(11)3)14-7-6-9(2)20(4)18/h8-9H,5-7H2,1-4H3,(H,14,15,16)
InChIKeyDRXUYOXRKBLPPM-UHFFFAOYSA-N
MW299.40 g/mol
LogP1.53
Rot. Bonds7

About ethyl 4-methyl-2-(3-methylsulfinylbutylamino)pyrimidine-5-carboxylate

ethyl 4-methyl-2-(3-methylsulfinylbutylamino)pyrimidine-5-carboxylate (PubChem CID 115967587) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is ethyl 4-methyl-2-(3-methylsulfinylbutylamino)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-(3-methylsulfinylbutylamino)pyrimidine-5-carboxylate
PubChem CID115967587
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Nameethyl 4-methyl-2-(3-methylsulfinylbutylamino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NCCC(C)S(C)=O)nc1C
InChIInChI=1S/C13H21N3O3S/c1-5-19-12(17)11-8-15-13(16-10(11)3)14-7-6-9(2)20(4)18/h8-9H,5-7H2,1-4H3,(H,14,15,16)
InChIKeyDRXUYOXRKBLPPM-UHFFFAOYSA-N
XLogP1.53
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(2-ethylbutylamino)-4-methylpyrimidine-5-carboxylate
CID 115967543
ethyl 2-[(2-amino-2-methylpropyl)amino]-4-methylpyrimidine-5-carboxylate
CID 83181700
ethyl 4-methyl-2-[[3-oxo-3-(propylamino)propyl]amino]pyrimidine-5-carboxylate
CID 83178473
ethyl 4-methyl-2-(4,4,4-trifluorobutylamino)pyrimidine-5-carboxylate
CID 83178372
ethyl 2-[2-[2-methoxyethyl(methyl)amino]ethylamino]-4-methylpyrimidine-5-carboxylate
CID 83178869
ethyl 4-methyl-2-(3-methylpentan-2-ylamino)pyrimidine-5-carboxylate
CID 83179670
ethyl 4-methyl-2-(2-morpholin-4-ylethylamino)pyrimidine-5-carboxylate
CID 17121387
ethyl 4-methyl-2-(2-pyrazol-1-ylethylamino)pyrimidine-5-carboxylate
CID 83179327
ethyl 2-(benzylamino)-4-methylpyrimidine-5-carboxylate
CID 667203
ethyl 4-methyl-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylate
CID 83178980
ethyl 2-(3-methylsulfinylbutylamino)-1,3-oxazole-4-carboxylate
CID 113490540
ethyl 2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-methylpyrimidine-5-carboxylate
CID 83178152

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-(3-methylsulfinylbutylamino)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-(3-methylsulfinylbutylamino)pyrimidine-5-carboxylate (CID 115967587) is ethyl 4-methyl-2-(3-methylsulfinylbutylamino)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-(3-methylsulfinylbutylamino)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-(3-methylsulfinylbutylamino)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(NCCC(C)S(C)=O)nc1C.
What is the InChIKey of ethyl 4-methyl-2-(3-methylsulfinylbutylamino)pyrimidine-5-carboxylate?
The InChIKey is DRXUYOXRKBLPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-5-19-12(17)11-8-15-13(16-10(11)3)14-7-6-9(2)20(4)18/h8-9H,5-7H2,1-4H3,(H,14,15,16).
What are the key properties of ethyl 4-methyl-2-(3-methylsulfinylbutylamino)pyrimidine-5-carboxylate?
ethyl 4-methyl-2-(3-methylsulfinylbutylamino)pyrimidine-5-carboxylate has a molecular weight of 299.40 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-(3-methylsulfinylbutylamino)pyrimidine-5-carboxylate is sourced from PubChem (CID 115967587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).