(E)-N-[2-[(5-ethyl-6-methylpyrimidin-4-yl)amino]butyl]-4,4,4-trifluorobut-2-enamide

C15H21F3N4O — CID 56947464

IUPAC(E)-N-[2-[(5-ethyl-6-methylpyrimidin-4-yl)amino]butyl]-4,4,4-trifluorobut-2-enamide
SMILESCCc1c(C)ncnc1NC(CC)CNC(=O)/C=C/C(F)(F)F
InChIInChI=1S/C15H21F3N4O/c1-4-11(8-19-13(23)6-7-15(16,17)18)22-14-12(5-2)10(3)20-9-21-14/h6-7,9,11H,4-5,8H2,1-3H3,(H,19,23)(H,20,21,22)/b7-6+
InChIKeyUIOAXHSAJSQXSQ-VOTSOKGWSA-N
MW330.35 g/mol
LogP2.77
Rot. Bonds7

About (E)-N-[2-[(5-ethyl-6-methylpyrimidin-4-yl)amino]butyl]-4,4,4-trifluorobut-2-enamide

(E)-N-[2-[(5-ethyl-6-methylpyrimidin-4-yl)amino]butyl]-4,4,4-trifluorobut-2-enamide (PubChem CID 56947464) has the molecular formula C15H21F3N4O and a molecular weight of 330.35 g/mol. Its IUPAC name is (E)-N-[2-[(5-ethyl-6-methylpyrimidin-4-yl)amino]butyl]-4,4,4-trifluorobut-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[(5-ethyl-6-methylpyrimidin-4-yl)amino]butyl]-4,4,4-trifluorobut-2-enamide
PubChem CID56947464
Molecular FormulaC15H21F3N4O
Molecular Weight330.35 g/mol
Exact Mass330.17
IUPAC Name(E)-N-[2-[(5-ethyl-6-methylpyrimidin-4-yl)amino]butyl]-4,4,4-trifluorobut-2-enamide
SMILESCCc1c(C)ncnc1NC(CC)CNC(=O)/C=C/C(F)(F)F
InChIInChI=1S/C15H21F3N4O/c1-4-11(8-19-13(23)6-7-15(16,17)18)22-14-12(5-2)10(3)20-9-21-14/h6-7,9,11H,4-5,8H2,1-3H3,(H,19,23)(H,20,21,22)/b7-6+
InChIKeyUIOAXHSAJSQXSQ-VOTSOKGWSA-N
XLogP2.77
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[(5-ethyl-6-methylpyrimidin-4-yl)amino]butyl]-4,4,4-trifluorobut-2-enamide?
The IUPAC name of (E)-N-[2-[(5-ethyl-6-methylpyrimidin-4-yl)amino]butyl]-4,4,4-trifluorobut-2-enamide (CID 56947464) is (E)-N-[2-[(5-ethyl-6-methylpyrimidin-4-yl)amino]butyl]-4,4,4-trifluorobut-2-enamide.
What is the SMILES notation for (E)-N-[2-[(5-ethyl-6-methylpyrimidin-4-yl)amino]butyl]-4,4,4-trifluorobut-2-enamide?
The canonical SMILES for (E)-N-[2-[(5-ethyl-6-methylpyrimidin-4-yl)amino]butyl]-4,4,4-trifluorobut-2-enamide is CCc1c(C)ncnc1NC(CC)CNC(=O)/C=C/C(F)(F)F.
What is the InChIKey of (E)-N-[2-[(5-ethyl-6-methylpyrimidin-4-yl)amino]butyl]-4,4,4-trifluorobut-2-enamide?
The InChIKey is UIOAXHSAJSQXSQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H21F3N4O/c1-4-11(8-19-13(23)6-7-15(16,17)18)22-14-12(5-2)10(3)20-9-21-14/h6-7,9,11H,4-5,8H2,1-3H3,(H,19,23)(H,20,21,22)/b7-6+.
What are the key properties of (E)-N-[2-[(5-ethyl-6-methylpyrimidin-4-yl)amino]butyl]-4,4,4-trifluorobut-2-enamide?
(E)-N-[2-[(5-ethyl-6-methylpyrimidin-4-yl)amino]butyl]-4,4,4-trifluorobut-2-enamide has a molecular weight of 330.35 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[(5-ethyl-6-methylpyrimidin-4-yl)amino]butyl]-4,4,4-trifluorobut-2-enamide is sourced from PubChem (CID 56947464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).