5-methylsulfanyl-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-5,6-dihydro-4H-pyrimidin-2-amine;pentane

C19H30F3N3S — CID 144911708

IUPAC5-methylsulfanyl-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-5,6-dihydro-4H-pyrimidin-2-amine;pentane
SMILESCCCCC.CSC1CN=C(N)N(CCc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C14H18F3N3S.C5H12/c1-21-12-8-19-13(18)20(9-12)6-5-10-3-2-4-11(7-10)14(15,16)17;1-3-5-4-2/h2-4,7,12H,5-6,8-9H2,1H3,(H2,18,19);3-5H2,1-2H3
InChIKeyXGCKSWXSXYJCQX-UHFFFAOYSA-N
MW389.53 g/mol
LogP4.81
Rot. Bonds6

About 5-methylsulfanyl-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-5,6-dihydro-4H-pyrimidin-2-amine;pentane

5-methylsulfanyl-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-5,6-dihydro-4H-pyrimidin-2-amine;pentane (PubChem CID 144911708) has the molecular formula C19H30F3N3S and a molecular weight of 389.53 g/mol. Its IUPAC name is 5-methylsulfanyl-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-5,6-dihydro-4H-pyrimidin-2-amine;pentane.

Molecular Properties

Compound Name5-methylsulfanyl-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-5,6-dihydro-4H-pyrimidin-2-amine;pentane
PubChem CID144911708
Molecular FormulaC19H30F3N3S
Molecular Weight389.53 g/mol
Exact Mass389.21
IUPAC Name5-methylsulfanyl-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-5,6-dihydro-4H-pyrimidin-2-amine;pentane
SMILESCCCCC.CSC1CN=C(N)N(CCc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C14H18F3N3S.C5H12/c1-21-12-8-19-13(18)20(9-12)6-5-10-3-2-4-11(7-10)14(15,16)17;1-3-5-4-2/h2-4,7,12H,5-6,8-9H2,1H3,(H2,18,19);3-5H2,1-2H3
InChIKeyXGCKSWXSXYJCQX-UHFFFAOYSA-N
XLogP4.81
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-5,6-dihydro-4H-pyrimidin-2-amine;pentane?
The IUPAC name of 5-methylsulfanyl-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-5,6-dihydro-4H-pyrimidin-2-amine;pentane (CID 144911708) is 5-methylsulfanyl-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-5,6-dihydro-4H-pyrimidin-2-amine;pentane.
What is the SMILES notation for 5-methylsulfanyl-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-5,6-dihydro-4H-pyrimidin-2-amine;pentane?
The canonical SMILES for 5-methylsulfanyl-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-5,6-dihydro-4H-pyrimidin-2-amine;pentane is CCCCC.CSC1CN=C(N)N(CCc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 5-methylsulfanyl-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-5,6-dihydro-4H-pyrimidin-2-amine;pentane?
The InChIKey is XGCKSWXSXYJCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3S.C5H12/c1-21-12-8-19-13(18)20(9-12)6-5-10-3-2-4-11(7-10)14(15,16)17;1-3-5-4-2/h2-4,7,12H,5-6,8-9H2,1H3,(H2,18,19);3-5H2,1-2H3.
What are the key properties of 5-methylsulfanyl-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-5,6-dihydro-4H-pyrimidin-2-amine;pentane?
5-methylsulfanyl-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-5,6-dihydro-4H-pyrimidin-2-amine;pentane has a molecular weight of 389.53 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-5,6-dihydro-4H-pyrimidin-2-amine;pentane is sourced from PubChem (CID 144911708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).