N'-ethyl-2-methyl-N-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]butanimidamide

C21H33F3N6S — CID 169183735

IUPACN'-ethyl-2-methyl-N-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]butanimidamide
SMILESCC/N=C(/N/C=C(\C)c1nc(NC2CCN(SC)CC2)ncc1C(F)(F)F)C(C)CC
InChIInChI=1S/C21H33F3N6S/c1-6-14(3)19(25-7-2)26-12-15(4)18-17(21(22,23)24)13-27-20(29-18)28-16-8-10-30(31-5)11-9-16/h12-14,16H,6-11H2,1-5H3,(H,25,26)(H,27,28,29)/b15-12+
InChIKeyNIEAWJQRBITMMZ-NTCAYCPXSA-N
MW458.60 g/mol
LogP5.06
Rot. Bonds8

About N'-ethyl-2-methyl-N-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]butanimidamide

N'-ethyl-2-methyl-N-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]butanimidamide (PubChem CID 169183735) has the molecular formula C21H33F3N6S and a molecular weight of 458.60 g/mol. Its IUPAC name is N'-ethyl-2-methyl-N-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]butanimidamide.

Molecular Properties

Compound NameN'-ethyl-2-methyl-N-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]butanimidamide
PubChem CID169183735
Molecular FormulaC21H33F3N6S
Molecular Weight458.60 g/mol
Exact Mass458.24
IUPAC NameN'-ethyl-2-methyl-N-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]butanimidamide
SMILESCC/N=C(/N/C=C(\C)c1nc(NC2CCN(SC)CC2)ncc1C(F)(F)F)C(C)CC
InChIInChI=1S/C21H33F3N6S/c1-6-14(3)19(25-7-2)26-12-15(4)18-17(21(22,23)24)13-27-20(29-18)28-16-8-10-30(31-5)11-9-16/h12-14,16H,6-11H2,1-5H3,(H,25,26)(H,27,28,29)/b15-12+
InChIKeyNIEAWJQRBITMMZ-NTCAYCPXSA-N
XLogP5.06
TPSA65.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 N'-ethyl-2-methyl-N-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]butanimidamide?
The IUPAC name of N'-ethyl-2-methyl-N-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]butanimidamide (CID 169183735) is N'-ethyl-2-methyl-N-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]butanimidamide.
What is the SMILES notation for N'-ethyl-2-methyl-N-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]butanimidamide?
The canonical SMILES for N'-ethyl-2-methyl-N-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]butanimidamide is CC/N=C(/N/C=C(\C)c1nc(NC2CCN(SC)CC2)ncc1C(F)(F)F)C(C)CC.
What is the InChIKey of N'-ethyl-2-methyl-N-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]butanimidamide?
The InChIKey is NIEAWJQRBITMMZ-NTCAYCPXSA-N. The full InChI is InChI=1S/C21H33F3N6S/c1-6-14(3)19(25-7-2)26-12-15(4)18-17(21(22,23)24)13-27-20(29-18)28-16-8-10-30(31-5)11-9-16/h12-14,16H,6-11H2,1-5H3,(H,25,26)(H,27,28,29)/b15-12+.
What are the key properties of N'-ethyl-2-methyl-N-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]butanimidamide?
N'-ethyl-2-methyl-N-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]butanimidamide has a molecular weight of 458.60 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-2-methyl-N-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]butanimidamide is sourced from PubChem (CID 169183735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).