2-[[2-(ethylamino)pyrimidin-5-yl]methylamino]-4-methylsulfanylbutanoic acid

C12H20N4O2S — CID 102536302

IUPAC2-[[2-(ethylamino)pyrimidin-5-yl]methylamino]-4-methylsulfanylbutanoic acid
SMILESCCNc1ncc(CNC(CCSC)C(=O)O)cn1
InChIInChI=1S/C12H20N4O2S/c1-3-13-12-15-7-9(8-16-12)6-14-10(11(17)18)4-5-19-2/h7-8,10,14H,3-6H2,1-2H3,(H,17,18)(H,13,15,16)
InChIKeyHDUFRNBGKPXAOG-UHFFFAOYSA-N
MW284.39 g/mol
LogP1.20
Rot. Bonds9

About 2-[[2-(ethylamino)pyrimidin-5-yl]methylamino]-4-methylsulfanylbutanoic acid

2-[[2-(ethylamino)pyrimidin-5-yl]methylamino]-4-methylsulfanylbutanoic acid (PubChem CID 102536302) has the molecular formula C12H20N4O2S and a molecular weight of 284.39 g/mol. Its IUPAC name is 2-[[2-(ethylamino)pyrimidin-5-yl]methylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(ethylamino)pyrimidin-5-yl]methylamino]-4-methylsulfanylbutanoic acid
PubChem CID102536302
Molecular FormulaC12H20N4O2S
Molecular Weight284.39 g/mol
Exact Mass284.13
IUPAC Name2-[[2-(ethylamino)pyrimidin-5-yl]methylamino]-4-methylsulfanylbutanoic acid
SMILESCCNc1ncc(CNC(CCSC)C(=O)O)cn1
InChIInChI=1S/C12H20N4O2S/c1-3-13-12-15-7-9(8-16-12)6-14-10(11(17)18)4-5-19-2/h7-8,10,14H,3-6H2,1-2H3,(H,17,18)(H,13,15,16)
InChIKeyHDUFRNBGKPXAOG-UHFFFAOYSA-N
XLogP1.20
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-4-methylsulfanyl-2-[[2-(propan-2-ylamino)pyrimidin-5-yl]methylamino]butanoic acid
CID 95003313
4-methylsulfanyl-2-[(2-morpholin-4-ylpyrimidin-5-yl)methylamino]butanoic acid
CID 91671336
2-[(4-methoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 57411888
CID 71501963
CID 71501963
2-[(3-bromo-4-ethoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 66527845
2-[[4-(N-ethylanilino)phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 102563028
(2S)-2-(hydroxymethylamino)-4-methylsulfanylbutanoic acid;zinc
CID 174699111
2-(benzylamino)-5-methylsulfanylpentanoic acid
CID 103089278
(2R)-4-methyl-2-[[2-(methylamino)pyrimidin-5-yl]methylamino]pentanoic acid
CID 95003304
3-[[2-(ethylamino)pyrimidin-5-yl]methylamino]propanoic acid
CID 102536297
methyl (2R)-2-(benzylamino)-4-methylsulfanylbutanoate;hydrochloride
CID 56777111
4-methylsulfanyl-2-[(5-methylthiophen-2-yl)methylamino]butanoic acid
CID 66525799

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(ethylamino)pyrimidin-5-yl]methylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-(ethylamino)pyrimidin-5-yl]methylamino]-4-methylsulfanylbutanoic acid (CID 102536302) is 2-[[2-(ethylamino)pyrimidin-5-yl]methylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-(ethylamino)pyrimidin-5-yl]methylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-(ethylamino)pyrimidin-5-yl]methylamino]-4-methylsulfanylbutanoic acid is CCNc1ncc(CNC(CCSC)C(=O)O)cn1.
What is the InChIKey of 2-[[2-(ethylamino)pyrimidin-5-yl]methylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is HDUFRNBGKPXAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-3-13-12-15-7-9(8-16-12)6-14-10(11(17)18)4-5-19-2/h7-8,10,14H,3-6H2,1-2H3,(H,17,18)(H,13,15,16).
What are the key properties of 2-[[2-(ethylamino)pyrimidin-5-yl]methylamino]-4-methylsulfanylbutanoic acid?
2-[[2-(ethylamino)pyrimidin-5-yl]methylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 284.39 g/mol, XLogP of 1.20, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(ethylamino)pyrimidin-5-yl]methylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 102536302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).