1-amino-N-(4,6-dichloro-5-fluoropyrimidin-2-yl)-3-methyliminoprop-1-ene-2-sulfonamide

C8H8Cl2FN5O2S — CID 163247472

IUPAC1-amino-N-(4,6-dichloro-5-fluoropyrimidin-2-yl)-3-methyliminoprop-1-ene-2-sulfonamide
SMILESC/N=C/C(=CN)S(=O)(=O)Nc1nc(Cl)c(F)c(Cl)n1
InChIInChI=1S/C8H8Cl2FN5O2S/c1-13-3-4(2-12)19(17,18)16-8-14-6(9)5(11)7(10)15-8/h2-3H,12H2,1H3,(H,14,15,16)/b4-2?,13-3+
InChIKeyUAPMQOXMMIEVNL-AXAWSLGFSA-N
MW328.16 g/mol
LogP1.16
Rot. Bonds4

About 1-amino-N-(4,6-dichloro-5-fluoropyrimidin-2-yl)-3-methyliminoprop-1-ene-2-sulfonamide

1-amino-N-(4,6-dichloro-5-fluoropyrimidin-2-yl)-3-methyliminoprop-1-ene-2-sulfonamide (PubChem CID 163247472) has the molecular formula C8H8Cl2FN5O2S and a molecular weight of 328.16 g/mol. Its IUPAC name is 1-amino-N-(4,6-dichloro-5-fluoropyrimidin-2-yl)-3-methyliminoprop-1-ene-2-sulfonamide.

Molecular Properties

Compound Name1-amino-N-(4,6-dichloro-5-fluoropyrimidin-2-yl)-3-methyliminoprop-1-ene-2-sulfonamide
PubChem CID163247472
Molecular FormulaC8H8Cl2FN5O2S
Molecular Weight328.16 g/mol
Exact Mass326.98
IUPAC Name1-amino-N-(4,6-dichloro-5-fluoropyrimidin-2-yl)-3-methyliminoprop-1-ene-2-sulfonamide
SMILESC/N=C/C(=CN)S(=O)(=O)Nc1nc(Cl)c(F)c(Cl)n1
InChIInChI=1S/C8H8Cl2FN5O2S/c1-13-3-4(2-12)19(17,18)16-8-14-6(9)5(11)7(10)15-8/h2-3H,12H2,1H3,(H,14,15,16)/b4-2?,13-3+
InChIKeyUAPMQOXMMIEVNL-AXAWSLGFSA-N
XLogP1.16
TPSA110.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-N-(4,6-dichloro-5-fluoropyrimidin-2-yl)-3-methyliminoprop-1-ene-2-sulfonamide?
The IUPAC name of 1-amino-N-(4,6-dichloro-5-fluoropyrimidin-2-yl)-3-methyliminoprop-1-ene-2-sulfonamide (CID 163247472) is 1-amino-N-(4,6-dichloro-5-fluoropyrimidin-2-yl)-3-methyliminoprop-1-ene-2-sulfonamide.
What is the SMILES notation for 1-amino-N-(4,6-dichloro-5-fluoropyrimidin-2-yl)-3-methyliminoprop-1-ene-2-sulfonamide?
The canonical SMILES for 1-amino-N-(4,6-dichloro-5-fluoropyrimidin-2-yl)-3-methyliminoprop-1-ene-2-sulfonamide is C/N=C/C(=CN)S(=O)(=O)Nc1nc(Cl)c(F)c(Cl)n1.
What is the InChIKey of 1-amino-N-(4,6-dichloro-5-fluoropyrimidin-2-yl)-3-methyliminoprop-1-ene-2-sulfonamide?
The InChIKey is UAPMQOXMMIEVNL-AXAWSLGFSA-N. The full InChI is InChI=1S/C8H8Cl2FN5O2S/c1-13-3-4(2-12)19(17,18)16-8-14-6(9)5(11)7(10)15-8/h2-3H,12H2,1H3,(H,14,15,16)/b4-2?,13-3+.
What are the key properties of 1-amino-N-(4,6-dichloro-5-fluoropyrimidin-2-yl)-3-methyliminoprop-1-ene-2-sulfonamide?
1-amino-N-(4,6-dichloro-5-fluoropyrimidin-2-yl)-3-methyliminoprop-1-ene-2-sulfonamide has a molecular weight of 328.16 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-(4,6-dichloro-5-fluoropyrimidin-2-yl)-3-methyliminoprop-1-ene-2-sulfonamide is sourced from PubChem (CID 163247472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).