5-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,3-benzothiazole-2,4-diamine

C18H12F3N5S — CID 22135546

IUPAC5-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,3-benzothiazole-2,4-diamine
SMILESNc1nc2c(N)c(-c3cc(-c4ccc(C(F)(F)F)cc4)ncn3)ccc2s1
InChIInChI=1S/C18H12F3N5S/c19-18(20,21)10-3-1-9(2-4-10)12-7-13(25-8-24-12)11-5-6-14-16(15(11)22)26-17(23)27-14/h1-8H,22H2,(H2,23,26)
InChIKeyQCGIMDYKBZTGBH-UHFFFAOYSA-N
MW387.39 g/mol
LogP4.60
Rot. Bonds2

About 5-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,3-benzothiazole-2,4-diamine

5-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,3-benzothiazole-2,4-diamine (PubChem CID 22135546) has the molecular formula C18H12F3N5S and a molecular weight of 387.39 g/mol. Its IUPAC name is 5-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,3-benzothiazole-2,4-diamine.

Molecular Properties

Compound Name5-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,3-benzothiazole-2,4-diamine
PubChem CID22135546
Molecular FormulaC18H12F3N5S
Molecular Weight387.39 g/mol
Exact Mass387.08
IUPAC Name5-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,3-benzothiazole-2,4-diamine
SMILESNc1nc2c(N)c(-c3cc(-c4ccc(C(F)(F)F)cc4)ncn3)ccc2s1
InChIInChI=1S/C18H12F3N5S/c19-18(20,21)10-3-1-9(2-4-10)12-7-13(25-8-24-12)11-5-6-14-16(15(11)22)26-17(23)27-14/h1-8H,22H2,(H2,23,26)
InChIKeyQCGIMDYKBZTGBH-UHFFFAOYSA-N
XLogP4.60
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,3-benzothiazole-2,4-diamine?
The IUPAC name of 5-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,3-benzothiazole-2,4-diamine (CID 22135546) is 5-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,3-benzothiazole-2,4-diamine.
What is the SMILES notation for 5-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,3-benzothiazole-2,4-diamine?
The canonical SMILES for 5-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,3-benzothiazole-2,4-diamine is Nc1nc2c(N)c(-c3cc(-c4ccc(C(F)(F)F)cc4)ncn3)ccc2s1.
What is the InChIKey of 5-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,3-benzothiazole-2,4-diamine?
The InChIKey is QCGIMDYKBZTGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N5S/c19-18(20,21)10-3-1-9(2-4-10)12-7-13(25-8-24-12)11-5-6-14-16(15(11)22)26-17(23)27-14/h1-8H,22H2,(H2,23,26).
What are the key properties of 5-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,3-benzothiazole-2,4-diamine?
5-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,3-benzothiazole-2,4-diamine has a molecular weight of 387.39 g/mol, XLogP of 4.60, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,3-benzothiazole-2,4-diamine is sourced from PubChem (CID 22135546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).