5-fluoro-4-(4-isocyano-3-methyl-2,6-dioxopyrimidin-1-yl)-2-phenoxybenzonitrile

C19H11FN4O3 — CID 23523825

IUPAC5-fluoro-4-(4-isocyano-3-methyl-2,6-dioxopyrimidin-1-yl)-2-phenoxybenzonitrile
SMILES[C-]#[N+]c1cc(=O)n(-c2cc(Oc3ccccc3)c(C#N)cc2F)c(=O)n1C
InChIInChI=1S/C19H11FN4O3/c1-22-17-10-18(25)24(19(26)23(17)2)15-9-16(12(11-21)8-14(15)20)27-13-6-4-3-5-7-13/h3-10H,2H3
InChIKeyGQNCYXQSLVEBJJ-UHFFFAOYSA-N
MW362.32 g/mol
LogP2.89
Rot. Bonds3

About 5-fluoro-4-(4-isocyano-3-methyl-2,6-dioxopyrimidin-1-yl)-2-phenoxybenzonitrile

5-fluoro-4-(4-isocyano-3-methyl-2,6-dioxopyrimidin-1-yl)-2-phenoxybenzonitrile (PubChem CID 23523825) has the molecular formula C19H11FN4O3 and a molecular weight of 362.32 g/mol. Its IUPAC name is 5-fluoro-4-(4-isocyano-3-methyl-2,6-dioxopyrimidin-1-yl)-2-phenoxybenzonitrile.

Molecular Properties

Compound Name5-fluoro-4-(4-isocyano-3-methyl-2,6-dioxopyrimidin-1-yl)-2-phenoxybenzonitrile
PubChem CID23523825
Molecular FormulaC19H11FN4O3
Molecular Weight362.32 g/mol
Exact Mass362.08
IUPAC Name5-fluoro-4-(4-isocyano-3-methyl-2,6-dioxopyrimidin-1-yl)-2-phenoxybenzonitrile
SMILES[C-]#[N+]c1cc(=O)n(-c2cc(Oc3ccccc3)c(C#N)cc2F)c(=O)n1C
InChIInChI=1S/C19H11FN4O3/c1-22-17-10-18(25)24(19(26)23(17)2)15-9-16(12(11-21)8-14(15)20)27-13-6-4-3-5-7-13/h3-10H,2H3
InChIKeyGQNCYXQSLVEBJJ-UHFFFAOYSA-N
XLogP2.89
TPSA81.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.32
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoranyl-2-(2-methylphenoxy)benzenecarbonitrile
CID 156716012
4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-methyl-2-(2-methylphenoxy)benzenecarbonitrile
CID 156716015
4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzenecarbonitrile
CID 156716029
(+)-2-(2-Chlorophenoxy)-4-(2,6-dioxo-4-(trifluoromethyl)-3,6-dihydropyrimidin-1(2H)-yl)-5-fluorobenzonitrile
CID 15510186
4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoro-2-phenoxybenzonitrile
CID 23523819
5-Bromo-4-(2,6-dioxo-4-(trifluoromethyl)-3,6-dihydropyrimidin-1(2H)-yl)-2-(o-tolyloxy)benzonitrile
CID 156210354
4-(4-(Difluoromethyl)-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl)-5-methoxy-2-(o-tolyloxy)benzonitrile
CID 156210356
4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-iodo-2-(2-methylphenoxy)benzonitrile
CID 156716019
2-(2,6-Difluorophenoxy)-4-(2,6-dioxo-4-(trifluoromethyl)-3,6-dihydropyrimidin-1(2H)-yl)-5-fluorobenzonitrile
CID 156716032
(+)-4-(2,6-Dioxo-4-(perfluoroethyl)-3,6-dihydropyrimidin-1(2H)-yl)-5-methoxy-2-(o-tolyloxy)benzonitrile
CID 156716035
(+)-4-(2,6-Dioxo-4-(trifluoromethyl)-3,6-dihydropyrimidin-1(2H)-yl)-2-(o-tolyloxy)-5-(trifluoromethoxy)benzonitrile
CID 156716054
(+)-4-(2,6-Dioxo-4-(trifluoromethyl)-3,6-dihydropyrimidin-1(2H)-yl)-2-(o-tolyloxy)benzonitrile
CID 156716119

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(4-isocyano-3-methyl-2,6-dioxopyrimidin-1-yl)-2-phenoxybenzonitrile?
The IUPAC name of 5-fluoro-4-(4-isocyano-3-methyl-2,6-dioxopyrimidin-1-yl)-2-phenoxybenzonitrile (CID 23523825) is 5-fluoro-4-(4-isocyano-3-methyl-2,6-dioxopyrimidin-1-yl)-2-phenoxybenzonitrile.
What is the SMILES notation for 5-fluoro-4-(4-isocyano-3-methyl-2,6-dioxopyrimidin-1-yl)-2-phenoxybenzonitrile?
The canonical SMILES for 5-fluoro-4-(4-isocyano-3-methyl-2,6-dioxopyrimidin-1-yl)-2-phenoxybenzonitrile is [C-]#[N+]c1cc(=O)n(-c2cc(Oc3ccccc3)c(C#N)cc2F)c(=O)n1C.
What is the InChIKey of 5-fluoro-4-(4-isocyano-3-methyl-2,6-dioxopyrimidin-1-yl)-2-phenoxybenzonitrile?
The InChIKey is GQNCYXQSLVEBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11FN4O3/c1-22-17-10-18(25)24(19(26)23(17)2)15-9-16(12(11-21)8-14(15)20)27-13-6-4-3-5-7-13/h3-10H,2H3.
What are the key properties of 5-fluoro-4-(4-isocyano-3-methyl-2,6-dioxopyrimidin-1-yl)-2-phenoxybenzonitrile?
5-fluoro-4-(4-isocyano-3-methyl-2,6-dioxopyrimidin-1-yl)-2-phenoxybenzonitrile has a molecular weight of 362.32 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(4-isocyano-3-methyl-2,6-dioxopyrimidin-1-yl)-2-phenoxybenzonitrile is sourced from PubChem (CID 23523825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).