4-chloro-6-[3-(3-methylbutylsulfanyl)phenyl]-5-(2,2,2-trifluoroethyl)pyrimidin-2-amine

C17H19ClF3N3S — CID 142787504

IUPAC4-chloro-6-[3-(3-methylbutylsulfanyl)phenyl]-5-(2,2,2-trifluoroethyl)pyrimidin-2-amine
SMILESCC(C)CCSc1cccc(-c2nc(N)nc(Cl)c2CC(F)(F)F)c1
InChIInChI=1S/C17H19ClF3N3S/c1-10(2)6-7-25-12-5-3-4-11(8-12)14-13(9-17(19,20)21)15(18)24-16(22)23-14/h3-5,8,10H,6-7,9H2,1-2H3,(H2,22,23,24)
InChIKeyOMSKXCIURQHOQI-UHFFFAOYSA-N
MW389.87 g/mol
LogP5.62
Rot. Bonds6

About 4-chloro-6-[3-(3-methylbutylsulfanyl)phenyl]-5-(2,2,2-trifluoroethyl)pyrimidin-2-amine

4-chloro-6-[3-(3-methylbutylsulfanyl)phenyl]-5-(2,2,2-trifluoroethyl)pyrimidin-2-amine (PubChem CID 142787504) has the molecular formula C17H19ClF3N3S and a molecular weight of 389.87 g/mol. Its IUPAC name is 4-chloro-6-[3-(3-methylbutylsulfanyl)phenyl]-5-(2,2,2-trifluoroethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-6-[3-(3-methylbutylsulfanyl)phenyl]-5-(2,2,2-trifluoroethyl)pyrimidin-2-amine
PubChem CID142787504
Molecular FormulaC17H19ClF3N3S
Molecular Weight389.87 g/mol
Exact Mass389.09
IUPAC Name4-chloro-6-[3-(3-methylbutylsulfanyl)phenyl]-5-(2,2,2-trifluoroethyl)pyrimidin-2-amine
SMILESCC(C)CCSc1cccc(-c2nc(N)nc(Cl)c2CC(F)(F)F)c1
InChIInChI=1S/C17H19ClF3N3S/c1-10(2)6-7-25-12-5-3-4-11(8-12)14-13(9-17(19,20)21)15(18)24-16(22)23-14/h3-5,8,10H,6-7,9H2,1-2H3,(H2,22,23,24)
InChIKeyOMSKXCIURQHOQI-UHFFFAOYSA-N
XLogP5.62
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.87
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[3-(3-methylbutylsulfanyl)phenyl]-5-(2,2,2-trifluoroethyl)pyrimidin-2-amine?
The IUPAC name of 4-chloro-6-[3-(3-methylbutylsulfanyl)phenyl]-5-(2,2,2-trifluoroethyl)pyrimidin-2-amine (CID 142787504) is 4-chloro-6-[3-(3-methylbutylsulfanyl)phenyl]-5-(2,2,2-trifluoroethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-chloro-6-[3-(3-methylbutylsulfanyl)phenyl]-5-(2,2,2-trifluoroethyl)pyrimidin-2-amine?
The canonical SMILES for 4-chloro-6-[3-(3-methylbutylsulfanyl)phenyl]-5-(2,2,2-trifluoroethyl)pyrimidin-2-amine is CC(C)CCSc1cccc(-c2nc(N)nc(Cl)c2CC(F)(F)F)c1.
What is the InChIKey of 4-chloro-6-[3-(3-methylbutylsulfanyl)phenyl]-5-(2,2,2-trifluoroethyl)pyrimidin-2-amine?
The InChIKey is OMSKXCIURQHOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF3N3S/c1-10(2)6-7-25-12-5-3-4-11(8-12)14-13(9-17(19,20)21)15(18)24-16(22)23-14/h3-5,8,10H,6-7,9H2,1-2H3,(H2,22,23,24).
What are the key properties of 4-chloro-6-[3-(3-methylbutylsulfanyl)phenyl]-5-(2,2,2-trifluoroethyl)pyrimidin-2-amine?
4-chloro-6-[3-(3-methylbutylsulfanyl)phenyl]-5-(2,2,2-trifluoroethyl)pyrimidin-2-amine has a molecular weight of 389.87 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[3-(3-methylbutylsulfanyl)phenyl]-5-(2,2,2-trifluoroethyl)pyrimidin-2-amine is sourced from PubChem (CID 142787504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).