(E)-4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanyl-3-methylpent-2-enoic acid

C11H15N3O2S2 — CID 23294045

IUPAC(E)-4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanyl-3-methylpent-2-enoic acid
SMILESCSc1cc(N)nc(SC(C)/C(C)=C/C(=O)O)n1
InChIInChI=1S/C11H15N3O2S2/c1-6(4-10(15)16)7(2)18-11-13-8(12)5-9(14-11)17-3/h4-5,7H,1-3H3,(H,15,16)(H2,12,13,14)/b6-4+
InChIKeyKHUNJIWASAKEJN-GQCTYLIASA-N
MW285.39 g/mol
LogP2.29
Rot. Bonds5

About (E)-4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanyl-3-methylpent-2-enoic acid

(E)-4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanyl-3-methylpent-2-enoic acid (PubChem CID 23294045) has the molecular formula C11H15N3O2S2 and a molecular weight of 285.39 g/mol. Its IUPAC name is (E)-4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanyl-3-methylpent-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanyl-3-methylpent-2-enoic acid
PubChem CID23294045
Molecular FormulaC11H15N3O2S2
Molecular Weight285.39 g/mol
Exact Mass285.06
IUPAC Name(E)-4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanyl-3-methylpent-2-enoic acid
SMILESCSc1cc(N)nc(SC(C)/C(C)=C/C(=O)O)n1
InChIInChI=1S/C11H15N3O2S2/c1-6(4-10(15)16)7(2)18-11-13-8(12)5-9(14-11)17-3/h4-5,7H,1-3H3,(H,15,16)(H2,12,13,14)/b6-4+
InChIKeyKHUNJIWASAKEJN-GQCTYLIASA-N
XLogP2.29
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanyl-3-methylpent-2-enoic acid?
The IUPAC name of (E)-4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanyl-3-methylpent-2-enoic acid (CID 23294045) is (E)-4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanyl-3-methylpent-2-enoic acid.
What is the SMILES notation for (E)-4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanyl-3-methylpent-2-enoic acid?
The canonical SMILES for (E)-4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanyl-3-methylpent-2-enoic acid is CSc1cc(N)nc(SC(C)/C(C)=C/C(=O)O)n1.
What is the InChIKey of (E)-4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanyl-3-methylpent-2-enoic acid?
The InChIKey is KHUNJIWASAKEJN-GQCTYLIASA-N. The full InChI is InChI=1S/C11H15N3O2S2/c1-6(4-10(15)16)7(2)18-11-13-8(12)5-9(14-11)17-3/h4-5,7H,1-3H3,(H,15,16)(H2,12,13,14)/b6-4+.
What are the key properties of (E)-4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanyl-3-methylpent-2-enoic acid?
(E)-4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanyl-3-methylpent-2-enoic acid has a molecular weight of 285.39 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanyl-3-methylpent-2-enoic acid is sourced from PubChem (CID 23294045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).