buta-1,3-diene;N-[3-[[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclopropanecarboxamide

C17H23F3N4O — CID 145025591

IUPACbuta-1,3-diene;N-[3-[[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclopropanecarboxamide
SMILESC=CC=C.Cc1ncc(C(F)(F)F)c(NCCCNC(=O)C2CC2)n1
InChIInChI=1S/C13H17F3N4O.C4H6/c1-8-19-7-10(13(14,15)16)11(20-8)17-5-2-6-18-12(21)9-3-4-9;1-3-4-2/h7,9H,2-6H2,1H3,(H,18,21)(H,17,19,20);3-4H,1-2H2
InChIKeyIHACCQNNCNJSTO-UHFFFAOYSA-N
MW356.39 g/mol
LogP3.49
Rot. Bonds7

About buta-1,3-diene;N-[3-[[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclopropanecarboxamide

buta-1,3-diene;N-[3-[[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclopropanecarboxamide (PubChem CID 145025591) has the molecular formula C17H23F3N4O and a molecular weight of 356.39 g/mol. Its IUPAC name is buta-1,3-diene;N-[3-[[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclopropanecarboxamide.

Molecular Properties

Compound Namebuta-1,3-diene;N-[3-[[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclopropanecarboxamide
PubChem CID145025591
Molecular FormulaC17H23F3N4O
Molecular Weight356.39 g/mol
Exact Mass356.18
IUPAC Namebuta-1,3-diene;N-[3-[[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclopropanecarboxamide
SMILESC=CC=C.Cc1ncc(C(F)(F)F)c(NCCCNC(=O)C2CC2)n1
InChIInChI=1S/C13H17F3N4O.C4H6/c1-8-19-7-10(13(14,15)16)11(20-8)17-5-2-6-18-12(21)9-3-4-9;1-3-4-2/h7,9H,2-6H2,1H3,(H,18,21)(H,17,19,20);3-4H,1-2H2
InChIKeyIHACCQNNCNJSTO-UHFFFAOYSA-N
XLogP3.49
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;N-[3-[[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclopropanecarboxamide?
The IUPAC name of buta-1,3-diene;N-[3-[[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclopropanecarboxamide (CID 145025591) is buta-1,3-diene;N-[3-[[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclopropanecarboxamide.
What is the SMILES notation for buta-1,3-diene;N-[3-[[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclopropanecarboxamide?
The canonical SMILES for buta-1,3-diene;N-[3-[[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclopropanecarboxamide is C=CC=C.Cc1ncc(C(F)(F)F)c(NCCCNC(=O)C2CC2)n1.
What is the InChIKey of buta-1,3-diene;N-[3-[[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclopropanecarboxamide?
The InChIKey is IHACCQNNCNJSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O.C4H6/c1-8-19-7-10(13(14,15)16)11(20-8)17-5-2-6-18-12(21)9-3-4-9;1-3-4-2/h7,9H,2-6H2,1H3,(H,18,21)(H,17,19,20);3-4H,1-2H2.
What are the key properties of buta-1,3-diene;N-[3-[[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclopropanecarboxamide?
buta-1,3-diene;N-[3-[[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclopropanecarboxamide has a molecular weight of 356.39 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;N-[3-[[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclopropanecarboxamide is sourced from PubChem (CID 145025591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).