2-amino-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile

C13H8F4N4O2 — CID 15389862

IUPAC2-amino-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(N)c(C#N)cc2F)c1=O
InChIInChI=1S/C13H8F4N4O2/c1-20-10(13(15,16)17)4-11(22)21(12(20)23)9-3-8(19)6(5-18)2-7(9)14/h2-4H,19H2,1H3
InChIKeyMPOYRJNNVNLSDC-UHFFFAOYSA-N
MW328.23 g/mol
LogP1.15
Rot. Bonds1

About 2-amino-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile

2-amino-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile (PubChem CID 15389862) has the molecular formula C13H8F4N4O2 and a molecular weight of 328.23 g/mol. Its IUPAC name is 2-amino-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-amino-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
PubChem CID15389862
Molecular FormulaC13H8F4N4O2
Molecular Weight328.23 g/mol
Exact Mass328.06
IUPAC Name2-amino-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(N)c(C#N)cc2F)c1=O
InChIInChI=1S/C13H8F4N4O2/c1-20-10(13(15,16)17)4-11(22)21(12(20)23)9-3-8(19)6(5-18)2-7(9)14/h2-4H,19H2,1H3
InChIKeyMPOYRJNNVNLSDC-UHFFFAOYSA-N
XLogP1.15
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.23
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile?
The IUPAC name of 2-amino-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile (CID 15389862) is 2-amino-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile.
What is the SMILES notation for 2-amino-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile?
The canonical SMILES for 2-amino-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile is Cn1c(C(F)(F)F)cc(=O)n(-c2cc(N)c(C#N)cc2F)c1=O.
What is the InChIKey of 2-amino-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile?
The InChIKey is MPOYRJNNVNLSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F4N4O2/c1-20-10(13(15,16)17)4-11(22)21(12(20)23)9-3-8(19)6(5-18)2-7(9)14/h2-4H,19H2,1H3.
What are the key properties of 2-amino-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile?
2-amino-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile has a molecular weight of 328.23 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile is sourced from PubChem (CID 15389862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).