N-[3-[2-(3,6-dihydro-2H-thiopyran-4-yl)-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine

C20H17F3N4S2 — CID 58456228

IUPACN-[3-[2-(3,6-dihydro-2H-thiopyran-4-yl)-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3=CCSCC3)s2)c1
InChIInChI=1S/C20H17F3N4S2/c1-12-8-14(16-11-25-18(29-16)13-3-6-28-7-4-13)10-15(9-12)26-19-24-5-2-17(27-19)20(21,22)23/h2-3,5,8-11H,4,6-7H2,1H3,(H,24,26,27)
InChIKeyWWZINABBQKSCRR-UHFFFAOYSA-N
MW434.51 g/mol
LogP6.19
Rot. Bonds4

About N-[3-[2-(3,6-dihydro-2H-thiopyran-4-yl)-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine

N-[3-[2-(3,6-dihydro-2H-thiopyran-4-yl)-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 58456228) has the molecular formula C20H17F3N4S2 and a molecular weight of 434.51 g/mol. Its IUPAC name is N-[3-[2-(3,6-dihydro-2H-thiopyran-4-yl)-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-[2-(3,6-dihydro-2H-thiopyran-4-yl)-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID58456228
Molecular FormulaC20H17F3N4S2
Molecular Weight434.51 g/mol
Exact Mass434.08
IUPAC NameN-[3-[2-(3,6-dihydro-2H-thiopyran-4-yl)-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3=CCSCC3)s2)c1
InChIInChI=1S/C20H17F3N4S2/c1-12-8-14(16-11-25-18(29-16)13-3-6-28-7-4-13)10-15(9-12)26-19-24-5-2-17(27-19)20(21,22)23/h2-3,5,8-11H,4,6-7H2,1H3,(H,24,26,27)
InChIKeyWWZINABBQKSCRR-UHFFFAOYSA-N
XLogP6.19
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.51
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3,6-dihydro-2H-thiopyran-4-yl)-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[3-[2-(3,6-dihydro-2H-thiopyran-4-yl)-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine (CID 58456228) is N-[3-[2-(3,6-dihydro-2H-thiopyran-4-yl)-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[3-[2-(3,6-dihydro-2H-thiopyran-4-yl)-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[3-[2-(3,6-dihydro-2H-thiopyran-4-yl)-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3=CCSCC3)s2)c1.
What is the InChIKey of N-[3-[2-(3,6-dihydro-2H-thiopyran-4-yl)-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is WWZINABBQKSCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4S2/c1-12-8-14(16-11-25-18(29-16)13-3-6-28-7-4-13)10-15(9-12)26-19-24-5-2-17(27-19)20(21,22)23/h2-3,5,8-11H,4,6-7H2,1H3,(H,24,26,27).
What are the key properties of N-[3-[2-(3,6-dihydro-2H-thiopyran-4-yl)-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
N-[3-[2-(3,6-dihydro-2H-thiopyran-4-yl)-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 434.51 g/mol, XLogP of 6.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3,6-dihydro-2H-thiopyran-4-yl)-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 58456228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).