(1S)-1-[2-(tert-butylsulfanylmethyl)-4-methylpyrimidin-5-yl]ethanamine

C12H21N3S — CID 103431963

IUPAC(1S)-1-[2-(tert-butylsulfanylmethyl)-4-methylpyrimidin-5-yl]ethanamine
SMILESCc1nc(CSC(C)(C)C)ncc1[C@H](C)N
InChIInChI=1S/C12H21N3S/c1-8(13)10-6-14-11(15-9(10)2)7-16-12(3,4)5/h6,8H,7,13H2,1-5H3/t8-/m0/s1
InChIKeyXSPOVILNUJWBMB-QMMMGPOBSA-N
MW239.39 g/mol
LogP2.84
Rot. Bonds3

About (1S)-1-[2-(tert-butylsulfanylmethyl)-4-methylpyrimidin-5-yl]ethanamine

(1S)-1-[2-(tert-butylsulfanylmethyl)-4-methylpyrimidin-5-yl]ethanamine (PubChem CID 103431963) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is (1S)-1-[2-(tert-butylsulfanylmethyl)-4-methylpyrimidin-5-yl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[2-(tert-butylsulfanylmethyl)-4-methylpyrimidin-5-yl]ethanamine
PubChem CID103431963
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC Name(1S)-1-[2-(tert-butylsulfanylmethyl)-4-methylpyrimidin-5-yl]ethanamine
SMILESCc1nc(CSC(C)(C)C)ncc1[C@H](C)N
InChIInChI=1S/C12H21N3S/c1-8(13)10-6-14-11(15-9(10)2)7-16-12(3,4)5/h6,8H,7,13H2,1-5H3/t8-/m0/s1
InChIKeyXSPOVILNUJWBMB-QMMMGPOBSA-N
XLogP2.84
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-[4-methyl-2-(methylsulfanylmethyl)pyrimidin-5-yl]ethanamine
CID 94587549
1-[4-methyl-2-(2-methylpropyl)pyrimidin-5-yl]ethanamine
CID 62770485
1-[2-[(4-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanamine
CID 66144008
(1S)-1-[2-(2-methoxypropyl)-4-methylpyrimidin-5-yl]ethanamine
CID 103432077
2-[5-[(1R)-1-aminoethyl]-4-methylpyrimidin-2-yl]acetamide
CID 94587533
(1S)-1-[2-[(3-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanamine
CID 103431990
(1R)-1-(2-benzyl-4-methylpyrimidin-5-yl)ethanamine
CID 103431682
N-[[2-(tert-butylsulfanylmethyl)-4-methylpyrimidin-5-yl]methyl]ethanamine
CID 114206427
(1R)-1-[4-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-5-yl]ethanamine
CID 103476596
(1R)-1-[4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-5-yl]ethanamine
CID 103431732
(1R)-1-[4-methyl-2-(phenoxymethyl)pyrimidin-5-yl]ethanamine
CID 103431680
1-[2-[2-(2-methoxyethoxy)ethyl]-4-methylpyrimidin-5-yl]ethanamine
CID 102929088

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(tert-butylsulfanylmethyl)-4-methylpyrimidin-5-yl]ethanamine?
The IUPAC name of (1S)-1-[2-(tert-butylsulfanylmethyl)-4-methylpyrimidin-5-yl]ethanamine (CID 103431963) is (1S)-1-[2-(tert-butylsulfanylmethyl)-4-methylpyrimidin-5-yl]ethanamine.
What is the SMILES notation for (1S)-1-[2-(tert-butylsulfanylmethyl)-4-methylpyrimidin-5-yl]ethanamine?
The canonical SMILES for (1S)-1-[2-(tert-butylsulfanylmethyl)-4-methylpyrimidin-5-yl]ethanamine is Cc1nc(CSC(C)(C)C)ncc1[C@H](C)N.
What is the InChIKey of (1S)-1-[2-(tert-butylsulfanylmethyl)-4-methylpyrimidin-5-yl]ethanamine?
The InChIKey is XSPOVILNUJWBMB-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H21N3S/c1-8(13)10-6-14-11(15-9(10)2)7-16-12(3,4)5/h6,8H,7,13H2,1-5H3/t8-/m0/s1.
What are the key properties of (1S)-1-[2-(tert-butylsulfanylmethyl)-4-methylpyrimidin-5-yl]ethanamine?
(1S)-1-[2-(tert-butylsulfanylmethyl)-4-methylpyrimidin-5-yl]ethanamine has a molecular weight of 239.39 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-(tert-butylsulfanylmethyl)-4-methylpyrimidin-5-yl]ethanamine is sourced from PubChem (CID 103431963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).