N-(2-bromo-4-methylthiophen-3-yl)-N-ethyl-4-methyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine

C19H17BrF3N3S — CID 70303692

IUPACN-(2-bromo-4-methylthiophen-3-yl)-N-ethyl-4-methyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESCCN(c1nc(C)cc(-c2ccccc2C(F)(F)F)n1)c1c(C)csc1Br
InChIInChI=1S/C19H17BrF3N3S/c1-4-26(16-11(2)10-27-17(16)20)18-24-12(3)9-15(25-18)13-7-5-6-8-14(13)19(21,22)23/h5-10H,4H2,1-3H3
InChIKeyKIRKEONIPYRQMO-UHFFFAOYSA-N
MW456.33 g/mol
LogP6.76
Rot. Bonds4

About N-(2-bromo-4-methylthiophen-3-yl)-N-ethyl-4-methyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine

N-(2-bromo-4-methylthiophen-3-yl)-N-ethyl-4-methyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine (PubChem CID 70303692) has the molecular formula C19H17BrF3N3S and a molecular weight of 456.33 g/mol. Its IUPAC name is N-(2-bromo-4-methylthiophen-3-yl)-N-ethyl-4-methyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(2-bromo-4-methylthiophen-3-yl)-N-ethyl-4-methyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine
PubChem CID70303692
Molecular FormulaC19H17BrF3N3S
Molecular Weight456.33 g/mol
Exact Mass455.03
IUPAC NameN-(2-bromo-4-methylthiophen-3-yl)-N-ethyl-4-methyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESCCN(c1nc(C)cc(-c2ccccc2C(F)(F)F)n1)c1c(C)csc1Br
InChIInChI=1S/C19H17BrF3N3S/c1-4-26(16-11(2)10-27-17(16)20)18-24-12(3)9-15(25-18)13-7-5-6-8-14(13)19(21,22)23/h5-10H,4H2,1-3H3
InChIKeyKIRKEONIPYRQMO-UHFFFAOYSA-N
XLogP6.76
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.33
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylthiophen-3-yl)-N-ethyl-4-methyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The IUPAC name of N-(2-bromo-4-methylthiophen-3-yl)-N-ethyl-4-methyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine (CID 70303692) is N-(2-bromo-4-methylthiophen-3-yl)-N-ethyl-4-methyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for N-(2-bromo-4-methylthiophen-3-yl)-N-ethyl-4-methyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The canonical SMILES for N-(2-bromo-4-methylthiophen-3-yl)-N-ethyl-4-methyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine is CCN(c1nc(C)cc(-c2ccccc2C(F)(F)F)n1)c1c(C)csc1Br.
What is the InChIKey of N-(2-bromo-4-methylthiophen-3-yl)-N-ethyl-4-methyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The InChIKey is KIRKEONIPYRQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrF3N3S/c1-4-26(16-11(2)10-27-17(16)20)18-24-12(3)9-15(25-18)13-7-5-6-8-14(13)19(21,22)23/h5-10H,4H2,1-3H3.
What are the key properties of N-(2-bromo-4-methylthiophen-3-yl)-N-ethyl-4-methyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine?
N-(2-bromo-4-methylthiophen-3-yl)-N-ethyl-4-methyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine has a molecular weight of 456.33 g/mol, XLogP of 6.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylthiophen-3-yl)-N-ethyl-4-methyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 70303692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).