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

C10H12ClN3O2S — CID 18799647

IUPAC(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-3-methylpent-2-enoic acid
SMILESC/C(=C\C(=O)O)C(C)Sc1nc(N)cc(Cl)n1
InChIInChI=1S/C10H12ClN3O2S/c1-5(3-9(15)16)6(2)17-10-13-7(11)4-8(12)14-10/h3-4,6H,1-2H3,(H,15,16)(H2,12,13,14)/b5-3+
InChIKeySZYITEIPFDWUHP-HWKANZROSA-N
MW273.75 g/mol
LogP2.22
Rot. Bonds4

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

(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-3-methylpent-2-enoic acid (PubChem CID 18799647) has the molecular formula C10H12ClN3O2S and a molecular weight of 273.75 g/mol. Its IUPAC name is (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-3-methylpent-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-3-methylpent-2-enoic acid
PubChem CID18799647
Molecular FormulaC10H12ClN3O2S
Molecular Weight273.75 g/mol
Exact Mass273.03
IUPAC Name(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-3-methylpent-2-enoic acid
SMILESC/C(=C\C(=O)O)C(C)Sc1nc(N)cc(Cl)n1
InChIInChI=1S/C10H12ClN3O2S/c1-5(3-9(15)16)6(2)17-10-13-7(11)4-8(12)14-10/h3-4,6H,1-2H3,(H,15,16)(H2,12,13,14)/b5-3+
InChIKeySZYITEIPFDWUHP-HWKANZROSA-N
XLogP2.22
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.75
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-chloropyrimidin-2-yl)sulfanyl-3-methylpent-2-enoic acid?
The IUPAC name of (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-3-methylpent-2-enoic acid (CID 18799647) is (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-3-methylpent-2-enoic acid.
What is the SMILES notation for (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-3-methylpent-2-enoic acid?
The canonical SMILES for (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-3-methylpent-2-enoic acid is C/C(=C\C(=O)O)C(C)Sc1nc(N)cc(Cl)n1.
What is the InChIKey of (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-3-methylpent-2-enoic acid?
The InChIKey is SZYITEIPFDWUHP-HWKANZROSA-N. The full InChI is InChI=1S/C10H12ClN3O2S/c1-5(3-9(15)16)6(2)17-10-13-7(11)4-8(12)14-10/h3-4,6H,1-2H3,(H,15,16)(H2,12,13,14)/b5-3+.
What are the key properties of (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-3-methylpent-2-enoic acid?
(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-3-methylpent-2-enoic acid has a molecular weight of 273.75 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-3-methylpent-2-enoic acid is sourced from PubChem (CID 18799647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).