N-[3-methyl-5-[2-(thian-4-yl)-1,3-thiazol-5-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine

C20H19F3N4S2 — CID 58456143

IUPACN-[3-methyl-5-[2-(thian-4-yl)-1,3-thiazol-5-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3CCSCC3)s2)c1
InChIInChI=1S/C20H19F3N4S2/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/h2,5,8-11,13H,3-4,6-7H2,1H3,(H,24,26,27)
InChIKeyUTISJMMLLZUXQQ-UHFFFAOYSA-N
MW436.53 g/mol
LogP6.28
Rot. Bonds4

About N-[3-methyl-5-[2-(thian-4-yl)-1,3-thiazol-5-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine

N-[3-methyl-5-[2-(thian-4-yl)-1,3-thiazol-5-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 58456143) has the molecular formula C20H19F3N4S2 and a molecular weight of 436.53 g/mol. Its IUPAC name is N-[3-methyl-5-[2-(thian-4-yl)-1,3-thiazol-5-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-methyl-5-[2-(thian-4-yl)-1,3-thiazol-5-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID58456143
Molecular FormulaC20H19F3N4S2
Molecular Weight436.53 g/mol
Exact Mass436.10
IUPAC NameN-[3-methyl-5-[2-(thian-4-yl)-1,3-thiazol-5-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3CCSCC3)s2)c1
InChIInChI=1S/C20H19F3N4S2/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/h2,5,8-11,13H,3-4,6-7H2,1H3,(H,24,26,27)
InChIKeyUTISJMMLLZUXQQ-UHFFFAOYSA-N
XLogP6.28
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.53
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-5-[2-(thian-4-yl)-1,3-thiazol-5-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[3-methyl-5-[2-(thian-4-yl)-1,3-thiazol-5-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine (CID 58456143) is N-[3-methyl-5-[2-(thian-4-yl)-1,3-thiazol-5-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[3-methyl-5-[2-(thian-4-yl)-1,3-thiazol-5-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[3-methyl-5-[2-(thian-4-yl)-1,3-thiazol-5-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3CCSCC3)s2)c1.
What is the InChIKey of N-[3-methyl-5-[2-(thian-4-yl)-1,3-thiazol-5-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is UTISJMMLLZUXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4S2/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/h2,5,8-11,13H,3-4,6-7H2,1H3,(H,24,26,27).
What are the key properties of N-[3-methyl-5-[2-(thian-4-yl)-1,3-thiazol-5-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
N-[3-methyl-5-[2-(thian-4-yl)-1,3-thiazol-5-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 436.53 g/mol, XLogP of 6.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-5-[2-(thian-4-yl)-1,3-thiazol-5-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 58456143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).