3-[[4-chloro-6-(2-methylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid

C19H13ClF3N3O2S — CID 163243041

IUPAC3-[[4-chloro-6-(2-methylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid
SMILESCc1ccccc1-c1nc(NSc2cccc(C(=O)O)c2)nc(Cl)c1C(F)(F)F
InChIInChI=1S/C19H13ClF3N3O2S/c1-10-5-2-3-8-13(10)15-14(19(21,22)23)16(20)25-18(24-15)26-29-12-7-4-6-11(9-12)17(27)28/h2-9H,1H3,(H,27,28)(H,24,25,26)
InChIKeyKECCUIKYZBTSRQ-UHFFFAOYSA-N
MW439.85 g/mol
LogP5.94
Rot. Bonds5

About 3-[[4-chloro-6-(2-methylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid

3-[[4-chloro-6-(2-methylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid (PubChem CID 163243041) has the molecular formula C19H13ClF3N3O2S and a molecular weight of 439.85 g/mol. Its IUPAC name is 3-[[4-chloro-6-(2-methylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid.

Molecular Properties

Compound Name3-[[4-chloro-6-(2-methylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid
PubChem CID163243041
Molecular FormulaC19H13ClF3N3O2S
Molecular Weight439.85 g/mol
Exact Mass439.04
IUPAC Name3-[[4-chloro-6-(2-methylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid
SMILESCc1ccccc1-c1nc(NSc2cccc(C(=O)O)c2)nc(Cl)c1C(F)(F)F
InChIInChI=1S/C19H13ClF3N3O2S/c1-10-5-2-3-8-13(10)15-14(19(21,22)23)16(20)25-18(24-15)26-29-12-7-4-6-11(9-12)17(27)28/h2-9H,1H3,(H,27,28)(H,24,25,26)
InChIKeyKECCUIKYZBTSRQ-UHFFFAOYSA-N
XLogP5.94
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.85
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-6-(2-methylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid?
The IUPAC name of 3-[[4-chloro-6-(2-methylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid (CID 163243041) is 3-[[4-chloro-6-(2-methylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid.
What is the SMILES notation for 3-[[4-chloro-6-(2-methylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid?
The canonical SMILES for 3-[[4-chloro-6-(2-methylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid is Cc1ccccc1-c1nc(NSc2cccc(C(=O)O)c2)nc(Cl)c1C(F)(F)F.
What is the InChIKey of 3-[[4-chloro-6-(2-methylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid?
The InChIKey is KECCUIKYZBTSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N3O2S/c1-10-5-2-3-8-13(10)15-14(19(21,22)23)16(20)25-18(24-15)26-29-12-7-4-6-11(9-12)17(27)28/h2-9H,1H3,(H,27,28)(H,24,25,26).
What are the key properties of 3-[[4-chloro-6-(2-methylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid?
3-[[4-chloro-6-(2-methylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid has a molecular weight of 439.85 g/mol, XLogP of 5.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-6-(2-methylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid is sourced from PubChem (CID 163243041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).