5-[(E)-2-(2,4-difluorophenyl)sulfonylethenyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine

C14H13F2N3O2S2 — CID 90467082

IUPAC5-[(E)-2-(2,4-difluorophenyl)sulfonylethenyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine
SMILESCNc1nc(SC)ncc1/C=C/S(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C14H13F2N3O2S2/c1-17-13-9(8-18-14(19-13)22-2)5-6-23(20,21)12-4-3-10(15)7-11(12)16/h3-8H,1-2H3,(H,17,18,19)/b6-5+
InChIKeyDRCOZZXMXYBNQD-AATRIKPKSA-N
MW357.41 g/mol
LogP2.96
Rot. Bonds5

About 5-[(E)-2-(2,4-difluorophenyl)sulfonylethenyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine

5-[(E)-2-(2,4-difluorophenyl)sulfonylethenyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine (PubChem CID 90467082) has the molecular formula C14H13F2N3O2S2 and a molecular weight of 357.41 g/mol. Its IUPAC name is 5-[(E)-2-(2,4-difluorophenyl)sulfonylethenyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name5-[(E)-2-(2,4-difluorophenyl)sulfonylethenyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine
PubChem CID90467082
Molecular FormulaC14H13F2N3O2S2
Molecular Weight357.41 g/mol
Exact Mass357.04
IUPAC Name5-[(E)-2-(2,4-difluorophenyl)sulfonylethenyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine
SMILESCNc1nc(SC)ncc1/C=C/S(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C14H13F2N3O2S2/c1-17-13-9(8-18-14(19-13)22-2)5-6-23(20,21)12-4-3-10(15)7-11(12)16/h3-8H,1-2H3,(H,17,18,19)/b6-5+
InChIKeyDRCOZZXMXYBNQD-AATRIKPKSA-N
XLogP2.96
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(2,4-difluorophenyl)sulfonylethenyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine?
The IUPAC name of 5-[(E)-2-(2,4-difluorophenyl)sulfonylethenyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine (CID 90467082) is 5-[(E)-2-(2,4-difluorophenyl)sulfonylethenyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine.
What is the SMILES notation for 5-[(E)-2-(2,4-difluorophenyl)sulfonylethenyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine?
The canonical SMILES for 5-[(E)-2-(2,4-difluorophenyl)sulfonylethenyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine is CNc1nc(SC)ncc1/C=C/S(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 5-[(E)-2-(2,4-difluorophenyl)sulfonylethenyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine?
The InChIKey is DRCOZZXMXYBNQD-AATRIKPKSA-N. The full InChI is InChI=1S/C14H13F2N3O2S2/c1-17-13-9(8-18-14(19-13)22-2)5-6-23(20,21)12-4-3-10(15)7-11(12)16/h3-8H,1-2H3,(H,17,18,19)/b6-5+.
What are the key properties of 5-[(E)-2-(2,4-difluorophenyl)sulfonylethenyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine?
5-[(E)-2-(2,4-difluorophenyl)sulfonylethenyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine has a molecular weight of 357.41 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(2,4-difluorophenyl)sulfonylethenyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 90467082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).