benzenesulfonic acid;5-methyl-6-(1,8-naphthyridin-2-yl)-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine

C25H19F3N6O3S — CID 11620841

IUPACbenzenesulfonic acid;5-methyl-6-(1,8-naphthyridin-2-yl)-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
SMILESCc1c(Nc2ccc(C(F)(F)F)cn2)ncnc1-c1ccc2cccnc2n1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C19H13F3N6.C6H6O3S/c1-11-16(14-6-4-12-3-2-8-23-18(12)27-14)25-10-26-17(11)28-15-7-5-13(9-24-15)19(20,21)22;7-10(8,9)6-4-2-1-3-5-6/h2-10H,1H3,(H,24,25,26,28);1-5H,(H,7,8,9)
InChIKeyODMLMCSSWMRNJJ-UHFFFAOYSA-N
MW540.53 g/mol
LogP5.49
Rot. Bonds4

About benzenesulfonic acid;5-methyl-6-(1,8-naphthyridin-2-yl)-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine

benzenesulfonic acid;5-methyl-6-(1,8-naphthyridin-2-yl)-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine (PubChem CID 11620841) has the molecular formula C25H19F3N6O3S and a molecular weight of 540.53 g/mol. Its IUPAC name is benzenesulfonic acid;5-methyl-6-(1,8-naphthyridin-2-yl)-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine.

Molecular Properties

Compound Namebenzenesulfonic acid;5-methyl-6-(1,8-naphthyridin-2-yl)-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
PubChem CID11620841
Molecular FormulaC25H19F3N6O3S
Molecular Weight540.53 g/mol
Exact Mass540.12
IUPAC Namebenzenesulfonic acid;5-methyl-6-(1,8-naphthyridin-2-yl)-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
SMILESCc1c(Nc2ccc(C(F)(F)F)cn2)ncnc1-c1ccc2cccnc2n1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C19H13F3N6.C6H6O3S/c1-11-16(14-6-4-12-3-2-8-23-18(12)27-14)25-10-26-17(11)28-15-7-5-13(9-24-15)19(20,21)22;7-10(8,9)6-4-2-1-3-5-6/h2-10H,1H3,(H,24,25,26,28);1-5H,(H,7,8,9)
InChIKeyODMLMCSSWMRNJJ-UHFFFAOYSA-N
XLogP5.49
TPSA130.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.53
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;5-methyl-6-(1,8-naphthyridin-2-yl)-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?
The IUPAC name of benzenesulfonic acid;5-methyl-6-(1,8-naphthyridin-2-yl)-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine (CID 11620841) is benzenesulfonic acid;5-methyl-6-(1,8-naphthyridin-2-yl)-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine.
What is the SMILES notation for benzenesulfonic acid;5-methyl-6-(1,8-naphthyridin-2-yl)-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?
The canonical SMILES for benzenesulfonic acid;5-methyl-6-(1,8-naphthyridin-2-yl)-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine is Cc1c(Nc2ccc(C(F)(F)F)cn2)ncnc1-c1ccc2cccnc2n1.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;5-methyl-6-(1,8-naphthyridin-2-yl)-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?
The InChIKey is ODMLMCSSWMRNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N6.C6H6O3S/c1-11-16(14-6-4-12-3-2-8-23-18(12)27-14)25-10-26-17(11)28-15-7-5-13(9-24-15)19(20,21)22;7-10(8,9)6-4-2-1-3-5-6/h2-10H,1H3,(H,24,25,26,28);1-5H,(H,7,8,9).
What are the key properties of benzenesulfonic acid;5-methyl-6-(1,8-naphthyridin-2-yl)-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?
benzenesulfonic acid;5-methyl-6-(1,8-naphthyridin-2-yl)-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine has a molecular weight of 540.53 g/mol, XLogP of 5.49, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;5-methyl-6-(1,8-naphthyridin-2-yl)-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine is sourced from PubChem (CID 11620841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).