(E)-4,4,4-trifluoro-N-[(6-methylpyrimidin-4-yl)methyl]but-2-enamide

C10H10F3N3O — CID 167765691

IUPAC(E)-4,4,4-trifluoro-N-[(6-methylpyrimidin-4-yl)methyl]but-2-enamide
SMILESCc1cc(CNC(=O)/C=C/C(F)(F)F)ncn1
InChIInChI=1S/C10H10F3N3O/c1-7-4-8(16-6-15-7)5-14-9(17)2-3-10(11,12)13/h2-4,6H,5H2,1H3,(H,14,17)/b3-2+
InChIKeyAVXGJRQEUIKTII-NSCUHMNNSA-N
MW245.20 g/mol
LogP1.52
Rot. Bonds3

About (E)-4,4,4-trifluoro-N-[(6-methylpyrimidin-4-yl)methyl]but-2-enamide

(E)-4,4,4-trifluoro-N-[(6-methylpyrimidin-4-yl)methyl]but-2-enamide (PubChem CID 167765691) has the molecular formula C10H10F3N3O and a molecular weight of 245.20 g/mol. Its IUPAC name is (E)-4,4,4-trifluoro-N-[(6-methylpyrimidin-4-yl)methyl]but-2-enamide.

Molecular Properties

Compound Name(E)-4,4,4-trifluoro-N-[(6-methylpyrimidin-4-yl)methyl]but-2-enamide
PubChem CID167765691
Molecular FormulaC10H10F3N3O
Molecular Weight245.20 g/mol
Exact Mass245.08
IUPAC Name(E)-4,4,4-trifluoro-N-[(6-methylpyrimidin-4-yl)methyl]but-2-enamide
SMILESCc1cc(CNC(=O)/C=C/C(F)(F)F)ncn1
InChIInChI=1S/C10H10F3N3O/c1-7-4-8(16-6-15-7)5-14-9(17)2-3-10(11,12)13/h2-4,6H,5H2,1H3,(H,14,17)/b3-2+
InChIKeyAVXGJRQEUIKTII-NSCUHMNNSA-N
XLogP1.52
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.20
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-N-[(6-methylpyrimidin-4-yl)methyl]acetamide
CID 122263474
N-[(6-methylpyrimidin-4-yl)methyl]acetamide
CID 122263436
(E)-N-[(6-methylpyrimidin-4-yl)methyl]-3-pyridin-3-ylprop-2-enamide
CID 122263482
N-[(6-methylpyrimidin-4-yl)methyl]-3,5-bis(trifluoromethyl)benzamide
CID 122263448
N-[(6-methylpyrimidin-4-yl)methyl]-2-(trifluoromethyl)benzamide
CID 122263272
N-[(6-methylpyrimidin-4-yl)methyl]cyclobutanecarboxamide
CID 122263469
2-(3-methylphenyl)-N-[(6-methylpyrimidin-4-yl)methyl]acetamide
CID 122263317
2,4-difluoro-N-[(6-methylpyrimidin-4-yl)methyl]benzamide
CID 122263261
2-(2-methylphenyl)-N-[(6-methylpyrimidin-4-yl)methyl]acetamide
CID 122263387
4-methyl-N-[(6-methylpyrimidin-4-yl)methyl]-1,3-thiazole-5-carboxamide
CID 122263537
2-methyl-N-[(6-methylpyrimidin-4-yl)methyl]benzamide
CID 70846240
N-[(6-methylpyrimidin-4-yl)methyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 122263384

Frequently Asked Questions

What is the IUPAC name of (E)-4,4,4-trifluoro-N-[(6-methylpyrimidin-4-yl)methyl]but-2-enamide?
The IUPAC name of (E)-4,4,4-trifluoro-N-[(6-methylpyrimidin-4-yl)methyl]but-2-enamide (CID 167765691) is (E)-4,4,4-trifluoro-N-[(6-methylpyrimidin-4-yl)methyl]but-2-enamide.
What is the SMILES notation for (E)-4,4,4-trifluoro-N-[(6-methylpyrimidin-4-yl)methyl]but-2-enamide?
The canonical SMILES for (E)-4,4,4-trifluoro-N-[(6-methylpyrimidin-4-yl)methyl]but-2-enamide is Cc1cc(CNC(=O)/C=C/C(F)(F)F)ncn1.
What is the InChIKey of (E)-4,4,4-trifluoro-N-[(6-methylpyrimidin-4-yl)methyl]but-2-enamide?
The InChIKey is AVXGJRQEUIKTII-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H10F3N3O/c1-7-4-8(16-6-15-7)5-14-9(17)2-3-10(11,12)13/h2-4,6H,5H2,1H3,(H,14,17)/b3-2+.
What are the key properties of (E)-4,4,4-trifluoro-N-[(6-methylpyrimidin-4-yl)methyl]but-2-enamide?
(E)-4,4,4-trifluoro-N-[(6-methylpyrimidin-4-yl)methyl]but-2-enamide has a molecular weight of 245.20 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4,4-trifluoro-N-[(6-methylpyrimidin-4-yl)methyl]but-2-enamide is sourced from PubChem (CID 167765691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).