4-[(E)-1-(3-methylpentan-2-ylideneamino)prop-1-en-2-yl]-N-(1-methylsulfanylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine

C20H30F3N5S — CID 169183783

IUPAC4-[(E)-1-(3-methylpentan-2-ylideneamino)prop-1-en-2-yl]-N-(1-methylsulfanylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCCC(C)/C(C)=N/C=C(\C)c1nc(NC2CCN(SC)CC2)ncc1C(F)(F)F
InChIInChI=1S/C20H30F3N5S/c1-6-13(2)15(4)24-11-14(3)18-17(20(21,22)23)12-25-19(27-18)26-16-7-9-28(29-5)10-8-16/h11-13,16H,6-10H2,1-5H3,(H,25,26,27)/b14-11+,24-15+
InChIKeyDTISGYVXPGQHBB-DDPFQKFDSA-N
MW429.56 g/mol
LogP5.52
Rot. Bonds7

About 4-[(E)-1-(3-methylpentan-2-ylideneamino)prop-1-en-2-yl]-N-(1-methylsulfanylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine

4-[(E)-1-(3-methylpentan-2-ylideneamino)prop-1-en-2-yl]-N-(1-methylsulfanylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 169183783) has the molecular formula C20H30F3N5S and a molecular weight of 429.56 g/mol. Its IUPAC name is 4-[(E)-1-(3-methylpentan-2-ylideneamino)prop-1-en-2-yl]-N-(1-methylsulfanylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(E)-1-(3-methylpentan-2-ylideneamino)prop-1-en-2-yl]-N-(1-methylsulfanylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID169183783
Molecular FormulaC20H30F3N5S
Molecular Weight429.56 g/mol
Exact Mass429.22
IUPAC Name4-[(E)-1-(3-methylpentan-2-ylideneamino)prop-1-en-2-yl]-N-(1-methylsulfanylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCCC(C)/C(C)=N/C=C(\C)c1nc(NC2CCN(SC)CC2)ncc1C(F)(F)F
InChIInChI=1S/C20H30F3N5S/c1-6-13(2)15(4)24-11-14(3)18-17(20(21,22)23)12-25-19(27-18)26-16-7-9-28(29-5)10-8-16/h11-13,16H,6-10H2,1-5H3,(H,25,26,27)/b14-11+,24-15+
InChIKeyDTISGYVXPGQHBB-DDPFQKFDSA-N
XLogP5.52
TPSA53.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-(3-methylpentan-2-ylideneamino)prop-1-en-2-yl]-N-(1-methylsulfanylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-[(E)-1-(3-methylpentan-2-ylideneamino)prop-1-en-2-yl]-N-(1-methylsulfanylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 169183783) is 4-[(E)-1-(3-methylpentan-2-ylideneamino)prop-1-en-2-yl]-N-(1-methylsulfanylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[(E)-1-(3-methylpentan-2-ylideneamino)prop-1-en-2-yl]-N-(1-methylsulfanylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[(E)-1-(3-methylpentan-2-ylideneamino)prop-1-en-2-yl]-N-(1-methylsulfanylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine is CCC(C)/C(C)=N/C=C(\C)c1nc(NC2CCN(SC)CC2)ncc1C(F)(F)F.
What is the InChIKey of 4-[(E)-1-(3-methylpentan-2-ylideneamino)prop-1-en-2-yl]-N-(1-methylsulfanylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is DTISGYVXPGQHBB-DDPFQKFDSA-N. The full InChI is InChI=1S/C20H30F3N5S/c1-6-13(2)15(4)24-11-14(3)18-17(20(21,22)23)12-25-19(27-18)26-16-7-9-28(29-5)10-8-16/h11-13,16H,6-10H2,1-5H3,(H,25,26,27)/b14-11+,24-15+.
What are the key properties of 4-[(E)-1-(3-methylpentan-2-ylideneamino)prop-1-en-2-yl]-N-(1-methylsulfanylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
4-[(E)-1-(3-methylpentan-2-ylideneamino)prop-1-en-2-yl]-N-(1-methylsulfanylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 429.56 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-(3-methylpentan-2-ylideneamino)prop-1-en-2-yl]-N-(1-methylsulfanylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 169183783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).