2-[[3-bromo-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-methylpyrazin-2-yl]amino]ethylcarbamic acid

C13H12BrCl2N5O2S — CID 150602340

IUPAC2-[[3-bromo-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-methylpyrazin-2-yl]amino]ethylcarbamic acid
SMILESCc1nc(NCCNC(=O)O)c(Br)nc1Sc1ccnc(Cl)c1Cl
InChIInChI=1S/C13H12BrCl2N5O2S/c1-6-12(24-7-2-3-17-10(16)8(7)15)21-9(14)11(20-6)18-4-5-19-13(22)23/h2-3,19H,4-5H2,1H3,(H,18,20)(H,22,23)
InChIKeyISDFOUZWMRYJFC-UHFFFAOYSA-N
MW453.15 g/mol
LogP4.08
Rot. Bonds6

About 2-[[3-bromo-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-methylpyrazin-2-yl]amino]ethylcarbamic acid

2-[[3-bromo-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-methylpyrazin-2-yl]amino]ethylcarbamic acid (PubChem CID 150602340) has the molecular formula C13H12BrCl2N5O2S and a molecular weight of 453.15 g/mol. Its IUPAC name is 2-[[3-bromo-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-methylpyrazin-2-yl]amino]ethylcarbamic acid.

Molecular Properties

Compound Name2-[[3-bromo-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-methylpyrazin-2-yl]amino]ethylcarbamic acid
PubChem CID150602340
Molecular FormulaC13H12BrCl2N5O2S
Molecular Weight453.15 g/mol
Exact Mass450.93
IUPAC Name2-[[3-bromo-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-methylpyrazin-2-yl]amino]ethylcarbamic acid
SMILESCc1nc(NCCNC(=O)O)c(Br)nc1Sc1ccnc(Cl)c1Cl
InChIInChI=1S/C13H12BrCl2N5O2S/c1-6-12(24-7-2-3-17-10(16)8(7)15)21-9(14)11(20-6)18-4-5-19-13(22)23/h2-3,19H,4-5H2,1H3,(H,18,20)(H,22,23)
InChIKeyISDFOUZWMRYJFC-UHFFFAOYSA-N
XLogP4.08
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.15
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-methylpyrazin-2-yl]amino]ethylcarbamic acid?
The IUPAC name of 2-[[3-bromo-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-methylpyrazin-2-yl]amino]ethylcarbamic acid (CID 150602340) is 2-[[3-bromo-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-methylpyrazin-2-yl]amino]ethylcarbamic acid.
What is the SMILES notation for 2-[[3-bromo-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-methylpyrazin-2-yl]amino]ethylcarbamic acid?
The canonical SMILES for 2-[[3-bromo-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-methylpyrazin-2-yl]amino]ethylcarbamic acid is Cc1nc(NCCNC(=O)O)c(Br)nc1Sc1ccnc(Cl)c1Cl.
What is the InChIKey of 2-[[3-bromo-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-methylpyrazin-2-yl]amino]ethylcarbamic acid?
The InChIKey is ISDFOUZWMRYJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrCl2N5O2S/c1-6-12(24-7-2-3-17-10(16)8(7)15)21-9(14)11(20-6)18-4-5-19-13(22)23/h2-3,19H,4-5H2,1H3,(H,18,20)(H,22,23).
What are the key properties of 2-[[3-bromo-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-methylpyrazin-2-yl]amino]ethylcarbamic acid?
2-[[3-bromo-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-methylpyrazin-2-yl]amino]ethylcarbamic acid has a molecular weight of 453.15 g/mol, XLogP of 4.08, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-methylpyrazin-2-yl]amino]ethylcarbamic acid is sourced from PubChem (CID 150602340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).