4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-but-3-yn-2-yloxy-5-fluorobenzonitrile

C16H10F4N4O3 — CID 15509937

IUPAC4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-but-3-yn-2-yloxy-5-fluorobenzonitrile
SMILESC#CC(C)Oc1cc(-n2c(=O)cc(C(F)(F)F)n(N)c2=O)c(F)cc1C#N
InChIInChI=1S/C16H10F4N4O3/c1-3-8(2)27-12-5-11(10(17)4-9(12)7-21)23-14(25)6-13(16(18,19)20)24(22)15(23)26/h1,4-6,8H,22H2,2H3
InChIKeyADCICTAYNHVPPW-UHFFFAOYSA-N
MW382.27 g/mol
LogP1.14
Rot. Bonds3

About 4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-but-3-yn-2-yloxy-5-fluorobenzonitrile

4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-but-3-yn-2-yloxy-5-fluorobenzonitrile (PubChem CID 15509937) has the molecular formula C16H10F4N4O3 and a molecular weight of 382.27 g/mol. Its IUPAC name is 4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-but-3-yn-2-yloxy-5-fluorobenzonitrile.

Molecular Properties

Compound Name4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-but-3-yn-2-yloxy-5-fluorobenzonitrile
PubChem CID15509937
Molecular FormulaC16H10F4N4O3
Molecular Weight382.27 g/mol
Exact Mass382.07
IUPAC Name4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-but-3-yn-2-yloxy-5-fluorobenzonitrile
SMILESC#CC(C)Oc1cc(-n2c(=O)cc(C(F)(F)F)n(N)c2=O)c(F)cc1C#N
InChIInChI=1S/C16H10F4N4O3/c1-3-8(2)27-12-5-11(10(17)4-9(12)7-21)23-14(25)6-13(16(18,19)20)24(22)15(23)26/h1,4-6,8H,22H2,2H3
InChIKeyADCICTAYNHVPPW-UHFFFAOYSA-N
XLogP1.14
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.27
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-but-3-yn-2-yloxy-5-fluorobenzonitrile?
The IUPAC name of 4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-but-3-yn-2-yloxy-5-fluorobenzonitrile (CID 15509937) is 4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-but-3-yn-2-yloxy-5-fluorobenzonitrile.
What is the SMILES notation for 4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-but-3-yn-2-yloxy-5-fluorobenzonitrile?
The canonical SMILES for 4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-but-3-yn-2-yloxy-5-fluorobenzonitrile is C#CC(C)Oc1cc(-n2c(=O)cc(C(F)(F)F)n(N)c2=O)c(F)cc1C#N.
What is the InChIKey of 4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-but-3-yn-2-yloxy-5-fluorobenzonitrile?
The InChIKey is ADCICTAYNHVPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F4N4O3/c1-3-8(2)27-12-5-11(10(17)4-9(12)7-21)23-14(25)6-13(16(18,19)20)24(22)15(23)26/h1,4-6,8H,22H2,2H3.
What are the key properties of 4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-but-3-yn-2-yloxy-5-fluorobenzonitrile?
4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-but-3-yn-2-yloxy-5-fluorobenzonitrile has a molecular weight of 382.27 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-but-3-yn-2-yloxy-5-fluorobenzonitrile is sourced from PubChem (CID 15509937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).