N-methyl-2-pyrimidin-4-ylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethanamine

C14H14F3N3S — CID 64626652

IUPACN-methyl-2-pyrimidin-4-ylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethanamine
SMILESCNC(CSc1ccncn1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H14F3N3S/c1-18-12(8-21-13-5-6-19-9-20-13)10-3-2-4-11(7-10)14(15,16)17/h2-7,9,12,18H,8H2,1H3
InChIKeySDUMUGSUDPSMSI-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.55
Rot. Bonds5

About N-methyl-2-pyrimidin-4-ylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethanamine

N-methyl-2-pyrimidin-4-ylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethanamine (PubChem CID 64626652) has the molecular formula C14H14F3N3S and a molecular weight of 313.35 g/mol. Its IUPAC name is N-methyl-2-pyrimidin-4-ylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

Compound NameN-methyl-2-pyrimidin-4-ylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethanamine
PubChem CID64626652
Molecular FormulaC14H14F3N3S
Molecular Weight313.35 g/mol
Exact Mass313.09
IUPAC NameN-methyl-2-pyrimidin-4-ylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethanamine
SMILESCNC(CSc1ccncn1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H14F3N3S/c1-18-12(8-21-13-5-6-19-9-20-13)10-3-2-4-11(7-10)14(15,16)17/h2-7,9,12,18H,8H2,1H3
InChIKeySDUMUGSUDPSMSI-UHFFFAOYSA-N
XLogP3.55
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-2-(1,3-oxazol-2-ylsulfanyl)-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 106927213
N-(pyrimidin-4-ylmethyl)-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 62747287
(2R)-N,N'-dimethyl-1,2-bis[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 59154430
N,N'-dimethyl-1,2-bis[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 14342384
3-ethoxy-N-methyl-1-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 112688216
N-methyl-2-(2-methyltetrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 107048370
N-methyl-1-[3-(trifluoromethyl)phenyl]nonan-1-amine
CID 63414431
2-tert-butylsulfinyl-N-methyl-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 64651105
N-methyl-1-(4-methyl-3-pyridinyl)-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 66273581
N-ethyl-2-propan-2-ylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 64633057
1-cyclopentyl-N-methyl-2-pyrimidin-4-ylsulfanylethanamine
CID 104755698
N-methyl-2-propylsulfinyl-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 64652780

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-pyrimidin-4-ylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethanamine?
The IUPAC name of N-methyl-2-pyrimidin-4-ylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethanamine (CID 64626652) is N-methyl-2-pyrimidin-4-ylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethanamine.
What is the SMILES notation for N-methyl-2-pyrimidin-4-ylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethanamine?
The canonical SMILES for N-methyl-2-pyrimidin-4-ylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethanamine is CNC(CSc1ccncn1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-methyl-2-pyrimidin-4-ylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethanamine?
The InChIKey is SDUMUGSUDPSMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3S/c1-18-12(8-21-13-5-6-19-9-20-13)10-3-2-4-11(7-10)14(15,16)17/h2-7,9,12,18H,8H2,1H3.
What are the key properties of N-methyl-2-pyrimidin-4-ylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethanamine?
N-methyl-2-pyrimidin-4-ylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethanamine has a molecular weight of 313.35 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-pyrimidin-4-ylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 64626652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).